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헤네이코산

Heneicosane

HCID 12403
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
629-94-7
표준 SMILES
CCCCCCCCCCCCCCCCCCCCC
InChIKey
FNAZRRHPUDJQCJ-UHFFFAOYSA-N
분자식
C21H44
평균 분자량
296.6 g/mol
단동위원소 질량
296.3443014

개요

Crystals. (NTP, 1992)

이름 및 식별자

우선 이름
Heneicosane
IUPAC
henicosane
현지명
헤네이코산
영어명
Heneicosane
분자식
C21H44
분자량
296.57

이름 및 동의어

HENEICOSANEn-HeneicosaneHenicosane629-94-7I93S5U5DMPDTXSID9047097CHEBI:32931RefChem:38740DTXCID7027097211-118-9Eicosane, methyl-henicosan
이름 더 보기
헤네이코산n-HenicosaneJenicosane.uneicosaneALKANE C21N-ENEICOSANEHeneicosane>Heneicosane 98%
MFCD00009346UNII-I93S5U5DMPHeneicosane (Standard)Heneicosane, analytical standardCH3-[CH2]19-CH3HY-W089845Heneicosane; n-Heneicosane; Henicosane;H0367

데이터베이스 식별자

CAS
629-94-7
PubChem CID
12403
DTXSID
DTXSID9047097
ChEBI
CHEBI:32931
UNII
I93S5U5DMP
EC Number
211-118-9
Nikkaji
J1.706J

물성

구조 계산 물성

XLogP
11
극성 표면적
0 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
0
회전 가능 결합 수
18
무거운 원자 수
21
형식 전하
0
복잡도
143

실험 및 물리화학적 성질

Chemical Classes · 2건

Other Classes -> Aliphatics, Saturated (>C11)

n-Alkane

LipidsFatty Acyls [FA] -> Hydrocarbons [FA11]
FragrancesFragrance Ingredient (Heneicosane) -> IFRA transparency List
OdorOdorless
Density · 2건

0.7917 at 68 °F (NTP, 1992) - Less dense than water; will float

0.7919 g/cu cm at 20 °C

Color/Form · 2건

Crystals from water

White solid

Solubility · 3건

In water, 2.9X10-8 mg/L at 25 °C (extrapolated)

Insoluble in water

Slightly soluble in ethanol; soluble in petroleum ether

Flash Point113 °C (235 °F) - closed cup
Boiling Point · 2건

673.7 °F at 760 mmHg (NTP, 1992)

359 °C

Melting Point · 2건

104.9 °F (NTP, 1992)

40.4 °C

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 97.9% (94 of 96) of all reports.

Not Classified

Aggregated GHS information provided per 96 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 2건

Chemical: Heneicosane

Heneicosane: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Heneicosane: Human health tier I assessment
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]
Reactive GroupHydrocarbons, Aliphatic Saturated
Reactivity Profile · 1건

Saturated aliphatic hydrocarbons, such as N-HENEICOSANE, may be incompatible with strong oxidizing agents like nitric acid. Charring of the hydrocarbon may occur followed by ignition of unreacted hydrocarbon and other nearby combustibles. In other settings, aliphatic saturated hydrocarbons are mostly unreactive. They are not affected by aqueous solutions of acids, alkalis, most oxidizing agents, and most reducing agents. When heated sufficiently or when ignited in the presence of air, oxygen or strong oxidizing agents, they burn exothermically to produce carbon dioxide and water.

Air and Water ReactionsInsoluble in water.
Toxic Combustion ProductsSpecial hazards arising from the substance or mixture: Carbon oxides
Hazard Classes and Categories

화학 및 산업

약리 정보

Absorption, Distribution and Excretion · 2건

Arthrobacter nicotianae KCC B35 isolated from blue-green mats densely covering oil sediments along the Arabian Gulf coast grew well on C10 to C40 n-alkanes as sole sources of carbon and energy. Growth on C20 to C40 alkanes was even better than on C10 to C18 alkanes. Biomass samples incubated for 6 hr with n-octacosane (C28) or n-nonacosane (C29) accumulated these compounds as the predominant constituent alkanes of the cell hydrocarbon fractions. The even chain hexadecane C16 and the odd chain pentadecane C15 were the second dominant constituent alkanes in C28 and C29 incubated cells, respectively. n-Hexadecane-incubated cells accumulated in their lipids higher proportions of C16-fatty acids than control cells not incubated with hydrocarbons. On the other hand, C28 and C29-incubated cells did not contain any fatty acids with the equivalent chain lengths, but the fatty acid patterns of the cell lipids suggest that there should have been mid-chain oxidation of these very long chain alkanes. This activity qualifies A. nicotianae KCC B35 to be used in cocktails for bioremediating environments polluted with heavy oil sediments.

Liver, heart, kidneys, muscle and adipose (perirenal and s.c.) /bovine/ tissues were collected from 6 animals for analysis of their hydrocarbon composition. Qualitative and quantitative determinations were carried out by gas chromatography and combined gas chromatography-mass spectrometry. Although differing in the proportions, a homologous series of n-alkanes ranging from n-C12-n-C31 was found in all samples. The isoprenoid hydrocarbons phytane and phytene (phyt-1-ene and phyt-2-ene) were also identified. (These findings have relevance to the health of humans consuming hydrocarbon-contaminated meats.) /n-Alkanes/

용도 및 제조

Uses · 3건

They are used mainly in applications for which isoalkanes are not acceptable for biological reasons, e.g., the production of detergents or proteins. /Higher n-Alkanes/

Solid n-alkanes (paraffin waxes) are used in a variety of applications, e.g., ... oxidation, and chlorination reactions. /Higher n-Alkanes/

Aedes aegypti mosquito is one of the most notorious vectors of dangerous diseases like dengue hemorrhagic fever and chikangunya. One method of control of the vectors is by the use of semiochemicals or pheromones. The pheromone n-heneicosane (C21) has been proved to be effective in attracting the female Aedes aegypti to lay eggs in the treated water and the growth of the larva is controlled by insect growth regulator diflubenzuron (DB).

관련 반응

3건
반응 기록 만들기
HRID 147025 반응식
HRID 147025생성물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 1435098 반응식
HRID 1435098생성물로uspto-grants-2009_11
HRID 1904106 반응식
HRID 1904106반응물로uspto-grants-1984_03

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
Vapor Pressure
8.73X10-5 mm Hg at 25 °C (extrapolated)
Refractive IndexIndex of refraction: 1.4441 at 20 °C/D

물리화학적 성질

녹는점
39 · 39-41 °C(lit.)
끓는 점
100 °C2 · 100 °C2 mm Hg(lit.)
밀도
0 · 0,792 g/cm3
증기 밀도
10.3 · 10.3 (vs air)
증기압
1 mm · <1 mm Hg ( 20 °C)
굴절률
1.4352 · 1.4352 (589.3 nm 45℃)
인화점
230 °F · >230 °F
저장 조건
Refrigerator
용해도
클로로포름, 헥산에 용해됨
물리적 상태
결정질 덩어리, 결정 또는 조각
색상
하얀색
냄새
100 · 100.00?%. 밀랍 같은
BRN
1748500 · 1748500
Henry's Law Constant
7.3 · 7.3×10-8 mol/(m3Pa) at 25℃, Hilal et al. (2008)
안정성
안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
주요 응용
석유
화장품 원료 기능
향수
InChI
1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3
InChIKey
FNAZRRHPUDJQCJ-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCCCCCCC
LogP
11.406 · 11.406 (est)
EPA
Heneicosane (629-94-7)

화학적 성질

white waxy solid

Not Classified
Skin, Eye, and Respiratory Irritations/Higher alkanes/ may cause eye and skin irritation.
Hazardous Reactivities and IncompatibilitiesIncompatible materials: Strong oxidizing agents.

안전 및 보호

Fire FightingTo extinguish a fire involving this chemical you may use a dry chemical, carbon dioxide, foam or halon extinguisher; a water spray may also be used. (NTP, 1992)
First Aid · 1건

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Fire Fighting Procedures · 2건

Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

Advice for firefighters: Wear self contained breathing apparatus for fire fighting if necessary.

Storage ConditionsConditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place.
Cleanup Methods · 1건

ACCIDENTAL RELEASE MEASURES Personal precautions, protective equipment and emergency procedures: Avoid dust formation. Avoid breathing vapors, mist or gas. Environmental precautions Do not let product enter drains. Methods and materials for containment and cleaning up: Sweep up and shovel. Keep in suitable, closed containers for disposal.

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Disposal Methods · 2건

SRP: Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in air, soil or water; effects on animal, aquatic and plant life; and conformance with environmental and public health regulations. If it is possible or reasonable use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination.

Product: Offer surplus and non-recyclable solutions to a licensed disposal company. Contaminated packaging: Dispose of as unused product.

Preventive Measures · 5건

ACCIDENTAL RELEASE MEASURES Personal precautions, protective equipment and emergency procedures: Avoid dust formation. Avoid breathing vapors, mist or gas. Environmental precautions Do not let product enter drains.

Precautions for safe handling: Provide appropriate exhaust ventilation at places where dust is formed. Normal measures for preventive fire protection.

Appropriate engineering controls: General industrial hygiene practice.

Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands.

For more Preventive Measures (Complete) data for n-Heneicosane (6 total), please visit the HSDB record page.

Personal Protective Equipment (PPE) · 5건

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter.

Eye/face protection: Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection: Handle with gloves.

Body Protection: Choose body protection in relation to its type, to the concentration and amount of dangerous substances, and to the specific work-place.

Respiratory protection is not required. Where protection from nuisance levels of dusts are desired, use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU).

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1.1X10+6(SRC), determined from a structure estimation method(2), indicates that heneicosane is expected to be immobile in soil(SRC). Volatilization of heneicosane from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 120 atm-cu m/mole(3), based upon its vapor pressure, 8.73X10-8 mm Hg(4), and water solubility, 2.9X 10-8 mg/L(5). However, adsorption to soil is expected to attenuate volatilization(SRC). Heneicosane is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 4.62X10-6 mm Hg at 25 °C(4). Heneicosane achieved 63 to 76% loss after 18 days in sewage sludge-amended soils(6) indicating that biodegradation is an important environmental fate process under certain conditions in soil(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1.1X10+6(SRC), determined from a structure estimation method(2), indicates that heneicosane is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 120 atm-cu m/mole(4), derived from its vapor pressure, 8.73X10-5 mm Hg(5), and water solubility, 2.9X10-8 mg/L(6). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 1.8 hours and 6.8 days, respectively(SRC). However, adsorption to sediment and suspended solidsl is expected to attenuate volatilization(SRC). The estimated volatilization half-life from a model pond is greater than 2 years if adsorption is considered(7). According to a classification scheme(8), an estimated BCF of 55(SRC), from an estimated log Kow of 10.65(2) and a regression-derived equation(2), suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). Heneicosane achieved 63 to 76% loss after 18 days in sewage sludge-amended soils(9) indicating that biodegradation may be an important environmental fate process in water(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), heneicosane, which has a vapor pressure of 8.73X10-5 mm Hg at 25 °C(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase heneicosane is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 14 hours(SRC), calculated from its rate constant of 2.67X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). Particulate-phase heneicosane may be removed from the air by wet and dry deposition(SRC). Heneicosane does not contain chromophores that absorb at wavelengths >290 nm(4) and, therefore, is not expected to be susceptible to direct photolysis by sunlight(SRC).

Food Survey Values · 1건

Heneicosane was identified as a volatile component in the edible extract of Korean Chamchwi (Aster scaber Thunb)(1). Heneicosane was detected in the extract of 8 Australian yellow box honey samples, and 8 Australian blue gum honey samples at average concentrations of 0.6 mg/kg and 0.9 mg/kg, respectively(2).

Toxicity Summary · 1건

IDENTIFICATION AND USE: Heneicosane is a solid n-alkane containing 21 carbon atoms (C21). Solid n-alkanes (paraffin waxes) are used in a variety of applications: as feeds for cracking them to gasoline blendstock materials, oxidation, and chlorination reactions. HUMAN EXPOSURE AND TOXICITY: There are no data available. ANIMAL STUDIES: LD50 for heneicosane by i.p. and dermal routes was more than 5 g/kg in mice and rats of both sexes. In the primary skin irritation test in rabbits no significant changes were noted. In the sub-acute toxicity studies even 500 mg/kg dose was not able to produce toxic response in rats dosed daily for 90 days. The established no observed adverse effect level (NOAEL) was more than 500 mg/kg. Developmental studies were carried out in rats. Heneicosane at a dose of 1 g/kg was neither embryo toxic nor teratogenic in rats.

Plant Concentrations · 2건

Heneiscosane detections in plants used in food and medicinal applications(1). /Heneicosane/[Table#8367]

n-Heneiscosane detections in plants used in food and medicinal applications(1).

Effluent Concentrations · 1건

Heneicosane was identified in the extract of some plastic materials from Concon, Chile(1); it was not detected in the surface extract of new plastic bags but was detetced in the surface extract of plastic roadside litter, and landfill trash at concentrations of 18.6, and 7.2 ug/g, respectively; it was detected in the particulate matter of open burn smoke from new plastic bags, roadside litter, and landfill trash, at concentrations of 5.8, 4.9, and 12.6 ng/mg, respectively; heneicosane was not detected in the surface extract of new plastic bags from the United States but was detcted in the open burn smoke of new plastic bags from the United States at a concentration of 37.1 ng/mg(1). Average concentrations of heneicosane emitted as a result of Chinese cooking styles were reported as 167, 104, 91, and 75 ng/mg, for Cantonese style, Sichuan style, Dongbei style, and Hunan style cooking, respectively(2). (

Soil Adsorption/Mobility · 1건

The Koc of heneicosane is estimated as 1.1X10+6(SRC), using an estimated log Kow of 10.65(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that heneicosane is expected to be immobile in soil.

Natural Pollution SourcesHeneicosane is detected in various plants used in food and medicinal applications(1).
Atmospheric Concentrations · 2건

URBAN/SUBURBAN: A mean ambient air concentration of 49.1 ng/cubic m was reported for heneicosane from monitoring data measured on September 9, 1993 at Central Los Angeles, Azusa, and Claremont(1). In 2002, heneicosane was detected in the gas-phase and the particulate-phase of urban and industrial air samples from Prato, Italy, at average concentrations of approximately 32 and 0.1 ng/cu m, respectively(2). Heneicosane was detected in the particulate matter of ambient urban air sampled daily from January 2003 through December 2004 in Augsburg, Germany; average concentrations reported for spring, summer, fall and winter were 4.79, 0.73, 2.18, and 8.95 ng/cu m, respectively(3). During late fall and winter seasons heneicosane was monitored in the particulate matter of ambient atmospheres in urban areas of Corvallis OR, Guangzhou China, Beijing China, and Taiyuan China, with reported concentrations of 0.1, 44.4, 146.2, and 37.6 ng/cu m, respectively(4).

SOURCE DOMINATED: Heneicosane was detected in the gas and particle phase of tailpipe emissions from catalyst equipped gasoline powered motor vehicles at concentrations of 1.8 and 0.1 ug/km, respectively; and in the gas and particle phase of tailpipe emissions from non-catalyst equipped gasoline powered motor vehicles at concentrations of 32.0 and 214 ug/km, respectively; it was also detected in the gasoline at 1.9 ug/g(1). Heneicosane was detected in the particulate phase of emmisions from light-duty vehicles using diesel fuel at concentrations ranging from 14.27 to 92.52 ug/mg for vehicle with an emission control device and 482.3 ug/mg for the vehicle without an emission control device(2).

Fish/Seafood Concentrations · 1건

Barnacle samples collected from five locations in the Arabian Gulf had concentrations of heneicosane ranging from not detected to 2950 ng/g(1). Catfish samples collected from seven locations in the Arabian Gulf had concentrations of octadecane ranging from <0.1 to 7.8 ng/g(2).

Artificial Pollution Sources · 1건

Alkanes such as heneicosane may be components in petroleum products(1) and may be released to the environment through the processing and combustion of petroleum products(SRC). Heneicosane's production and use as a laboratory reagent(2) may result in its release to the environment through various waste streams.

Environmental Biodegradation · 1건

AEROBIC: Heneicosane achieved 63 to 76% loss after 18 days in sewage sludge-amended soils(1). Biodegradation of various long chain alkanes similar to heneicosane was measured by the biological oxygen demand using a suspension of Hudson-Collamer silt loam soil in water; oxidation of eicosane (C20H42) and docosane (C22H46) by microorganisms resulted in 8.2 ug/mL oxygen consumed after 20 days(2), suggesting a similar result for heneicosane.

Sediment/Soil Concentrations · 2건

SEDIMENTS: Heneicosane was detected in sediment samples from from 14 sites along the Shinano River in Japan, from Nov 2005 to April 2006 at concentrations ranging from less than 0.2 to 25 ng/g(1).

SOIL: During winter 2002 soil and sand samples, from six locations in the Riyadh metropolitan area of Saudi Arabia, were examined for extractable organic matter; heneicosane was detected at relative concentrations between 0.05 to 0.69% (of total extractable organic matter) at five of six locations(1).

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
211-118-9
HS 번호
29011000
safety_code
22-24/25
기존화학 물질
KE-18207
스토리지 클래스
11 - Combustible Solids
유해 물질 데이터
629-94-7(Hazardous Substances Data)
Methods of Manufacturing · 2건

The liquefaction of coal provides the greatest variety of saturated hydrocarbons. The Fischer-Tropsch synthesis produces alkanes from syngas (CO + H2) in the range C1 to C30 or higher depending on the process variant: depending on the catalyst employed, the synthesis yields predominantly liquid hydrocarbons in the gasoline range, along with gases from C1 to C4 when iron-based catalysts are used, while cobalt-based catalysts produce longer chain hydrocarbons in the diesel and wax range that often undergo, depending of the desired product slate, further processing, especially for gasoline generation. While iron-based Fischer-Tropsch catalysts generate complex mixtures that also include branched and olefinic hydrocarbons, cobalt-based catalysts produce streams that are rich in n-alkanes and are therefore suitable raw materials for detergents and for wax products. /Saturated Hydrocarbons/

Suitable sources for n-alkanes with more than six carbon atoms are the appropriate petroleum distillate fractions, from which the n-paraffins can be isolated in high isomeric purity (= 95% linearity) by selective separation techniques, especially fractional distillation. /Higher n-Alkanes/

Use ClassificationFragrance Ingredients
General Manufacturing Information · 2건

Heneicosane: ACTIVE

Gas-phase dehydrogenation of n-alkanes over noble-metal catalysts yield the corresponding n-alkenes at low conversion rates (ca. 10%) with predominantly internal double bonds. The corresponding alkenes can be isolated in high purity by selective molecular-sieve processes. /Higher n-Alkanes/

응용 분야 · 3건

개요Heneicosane (also known as n-Heneicosane) is a potential organic phase-change material (PCM) used for thermal energy storage[1]. In its pure form, it has a melting point of 313.55 K (approximately 40.4 °C) and offers advantages such as good stability, low supercooling and low cost. However, due to its relatively low thermal conductivity, it is often combined with highly thermally conductive fillers (such as graphene) to form composite materials, which are used in solar thermal energy storage, passive cooling of electronic devices, and waste heat recovery systems.

용도Heneicosane is a long chain saturated aliphatic hydrocarbon found in coal tars and fossil organic matter. Heneicosane has a high flashpoint which makes it an inefficient fuel for use in the petrochemical industry. Heneicosane is usually present in the form of paraffin wax.

일반 설명Crystals.

추가 설명

정의ChEBI: An alkane that has 21 carbons and a straight-chain structure. It has been isolated from plants like Periploca laevigata and Carthamus tinctorius.