홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /화합물

1-Heptene

HCID 11610
새 노트새 반응견적 요청하기
인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
25339-56-4
표준 SMILES
C=CCCCCC
InChIKey
ZGEGCLOFRBLKSE-UHFFFAOYSA-N
분자식
C7H14
평균 분자량
98.19 g/mol
단동위원소 질량
98.10955045

개요

N-heptene appears as a colorless liquid. Insoluble in water and much less dense than water. Vapors heavier than air. Used to make other chemicals.

이름 및 식별자

우선 이름
1-Heptene
IUPAC
hept-1-ene
영어명
1-Heptene
분자식
C7H14
분자량
98.19

이름 및 동의어

1-HEPTENEHept-1-eneHEPTENEn-HepteneNSC 74130HSDB 1078EINECS 209-767-8.alpha.-HeptyleneUN2278UNII-O748KJ11V7O748KJ11V7EINECS 246-871-2
이름 더 보기
NSC-7413025339-56-41-HEPTENE [HSDB]1-C7H14DTXSID206046625339-56-4(n-Heptene)592-76-7(1-Heptene)alpha-heptyleneHeptenes

데이터베이스 식별자

CAS
25339-56-4、592-76-7、68526-53-4、81624-04-6
PubChem CID
11610
DTXSID
DTXSID2060466
ChEBI
CHEBI:186747
UNII
O748KJ11V7
EC Number
209-767-8、246-871-2
Nikkaji
J6.763F

물성

구조 계산 물성

XLogP
4
극성 표면적
0 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
0
회전 가능 결합 수
4
무거운 원자 수
7
형식 전하
0
복잡도
37.3

실험 및 물리화학적 성질

Chemical Classes · 3건

Other Classes -> Aliphatics, Unsaturated

Other Classes -> Aliphatics, Unsaturated

Flammable agents - 3rd degree

LipidsFatty Acyls [FA] -> Hydrocarbons [FA11]
SpringerMaterials PropertiesBoiling point
LogP · 2건

log Kow= 3.99

3.99

Density · 3건

0.697 at 68 °F (USCG, 1999) - Less dense than water; will float

0.6970 @ 20 °C/4 °C

0.6969 @ 20°C

Viscosity0.5 sq mm/s
Color/FormColorless liquid
Solubility · 2건

Soluble in ethanol and ether; slightly soluble in carbon tetrachloride

In water, 18.2 mg/l @ 25 °C

Flash Point · 2건

25 °F (USCG, 1999)

LESS THAN 32 °F (CLOSED CUP)

Boiling Point · 3건

200.5 °F at 760 mmHg (USCG, 1999)

안전 및 규제

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

GHS 분류

GHS Classification · 6건

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P273, P280, P301+P316, P303+P361+P353, P331, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 108 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

유해성 정보

Regulatory Information · 6건

Chemical: 1-Heptene

Chemical: Heptene

1-Heptene is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Heptene are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 12-08-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32442

1-Heptene: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

DOT LabelFlammable Liquid
Fire Hazards · 2건

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Fire PotentialDangerous fire hazard when exposed to heat, flame, or oxidizers.
Health Hazards · 2건

High concentrations may produce slight irritation of eyeand respiratory tract; may also act as simple asphyxiant and slight anesthetic. (USCG, 1999)

화학 및 산업

약리 정보

Metabolism/MetabolitesBINDING WAS INVESTIGATED OF DIFFERENT 1-ALKENES TO CYTOCHROME P450 IN MICROSOMES FROM F344 RATS.

용도 및 제조

Uses · 4건

Used in the organic synthesis of flavors, perfumes, pharmaceuticals, dyes, oils, and resins; [HSDB]

Used to make other chemicals; [CAMEO] Manufactured and used strictly as component of C6-C8 distillation cut; [IUCLID] Typical uses for C6-C8 olefins include intermediates for low-molecular weight fatty acids and mercaptans; Uses for C6-C10 olefins include intermediates for plasticizer alcohols and surfactants; [OECD SIDS: Higher Olefins - 2004]

Organic synthesis

Used in the organic synthesis of flavors, perfumes, pharmaceuticals, dyes, oils, resins.

ImpuritiesAlpha-olefins of C4, C6-C15 and >C20 are by-products of oligomerization reactions.
U.S. Production2023: 10,000,000 - <50,000,000 lb
Consumer UsesIntermediate
Industry UsesIntermediate
Methods of Manufacturing · 3건

The One-Step Ziegler Process involves the oligomerization of ethylene in the presence of trialkylaluminum at 180-220 °C and 140 atm.

The Two-Step Ziegler Process involves the oligomerization of ethylene in the presence of aluminum alkyls at 175-200 °C and 136-204 atm. Chain growth continues with the reaction of light olefins with the aluminum alkyls continuously fed in stoichiometric amounts.

High purity ethylene contacts a nickel catalyst in a butanediol reaction medium. The alpha-olefins produced, separate from the solvent because they are insoluble in the polar medium.

Formulations/PreparationsGrade: 95% purity.

관련 반응

15건
반응 기록 만들기
HRID 306713 반응식
HRID 306713반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 495681 반응식
HRID 495681생성물로uspto-grants-2005_09
HRID 635196 반응식
HRID 635196반응물로uspto-grants-2001_02
HRID 635203 반응식
HRID 635203반응물로uspto-grants-2001_02
HRID 698034 반응식
HRID 698034반응물로Training data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 719057 반응식
HRID 719057반응물로uspto-grants-2006_11
HRID 879045 반응식
HRID 879045반응물로uspto-grants-2015_03
HRID 892676 반응식
HRID 892676생성물로uspto-grants-1992_06
1 / 2 페이지

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기

93.6 °C

93.6 °C @760 [mm Hg]

DecompositionWhen heated to decomposition it emits acrid smoke and fumes.
Melting Point · 3건

-182 °F (USCG, 1999)

-119.7 °C

-10 °C

물리화학적 성질

녹는점
-119.7 °C · -119.7 °C
끓는 점
93.6 °C · 93.6 °C
밀도
0.697 g/cm3 · 0.6970 g/cm3

CAUTION: Petroleum crude oil (UN1267) may contain TOXIC hydrogen sulphide gas.

Hazards Summary · 2건

General anesthetic in mouse inhalation study (60,000 mg/m3/2H); [RTECS] An irritant; [MSDSonline] See Heptene.

Members of the group of higher olefins demonstrate potential to cause mild irritation; No evidence of skin sensitization in guinea pigs or humans; Low acute toxicity by oral, inhalation, and dermal routes; Repeated dose animal studies demonstrated no reproductive, developmental, or neurological toxicity for any members of the higher olefins group; Changes in organ weights, certain clinical chemistry/hematology values, and effects to liver and kidney were observed; [OECD SIDS: Higher Olefins - 2004] An irritant; Inhalation may cause CNS depression; An aspiration hazard by ingestion; [Matheson Tri-Gas MSDS] See 1-Heptene.

DOT ID and Guide2278 128
Reactive GroupHydrocarbons, Aliphatic Unsaturated
Reactivity AlertsHighly Flammable
Reactivity ProfileN-HEPTENE may react vigorously with strong oxidizing agents. May react exothermically with reducing agents to release hydrogen gas.
DOT Emergency Guidelines · 5건

/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. Substances may be transported hot.

/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Health: Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.

/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering.

/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection.

For more DOT Emergency Guidelines (Complete) data for 1-HEPTENE (8 total), please visit the HSDB record page.

DOT Hazard Classification · 4건

n-Heptene

UN2278

Class 3 Flammable and combustible liquid (49 eCFR § 173.120)

PG II: the degree of danger presented by the material is medium

안전 및 보호

Fire FightingExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Accidental Release Measures · 2건

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2건

Remove from exposure. Administer artificial respiration if needed. (USCG, 1999)

General First Aid:

Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Fire Fighting ProceduresTO FIGHT FIRE, USE FOAM, DRY CHEMICAL, CARBON DIOXIDE.
Nonfire Spill ResponseExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Disposal Methods · 1건

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Isolation and Evacuation · 2건

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Immediate precautionary measure

Protective Action Criteria (PAC) · 3건

150 [ppm]

500 [ppm]

5000 [ppm]

Personal Protective Equipment (PPE)Safety goggles or face shield; similar to gasoline. (USCG, 1999)
Emergency Response Planning GuidelinesCAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient.

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 3,500(SRC), determined from a log Kow of 3.99(2) and a regression-derived equation(3), indicates that 1-heptene is expected to have slight mobility in soil(SRC). Volatilization of 1-heptene from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 0.421 atm-cu m/mole(SRC) determined from a vapor pressure of 59.3 mm Hg(4) and water solubility of 18.2 mg/l at 25 °C(5). The potential for volatilization of 1-heptene from dry soil surfaces may exist(SRC) based upon this compounds vapor pressure(4). 1-Heptene's linear hydrocarbon structure would suggest that biodegradation is an important process in soil(6).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 3,500(SRC), determined from a log Kow of 3.99(2) and a regression-derived equation(3), indicates that 1-heptene is expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is expected to occur rapidly(3) based upon the Henry's Law constant of 0.421 atm-cu m/mole(SRC) determined from a vapor pressure of 59.3 mm Hg(4) and water solubility of 18.2 mg/l at 25 °C(5). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 3 and 94 hours, respectively(SRC). According to a classification scheme(6), an estimated BCF of 630(SRC), from its log Kow(2) and a regression-derived equation(3), suggests the potential for bioconcentration in aquatic organisms is high(SRC). 1-Heptene's linear hydrocarbon structure would suggest that biodegradation is an important process in water(7).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1-heptene, which has a vapor pressure of 59.3 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1-heptene 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 9.5 hours(SRC), calculated from its rate constant of 4.05X10-11 cu cm/molecule-sec at 25 °C(3). The rate constant for the gas-phase reaction of 1-heptene with ozone has been measured as 1.7X10-17 cu cm/molecule-sec at 25 °C(4). This corresponds to an atmospheric half-life of about 16 hours at an atmospheric concentration of 7X10+11 ozone molecules per cu cm(4).

Food Survey Values1-Heptene was identified, not quantified, in rapeseed oil commonly used for cooking(1).
Adverse Effects · 2건

Neurotoxin - Acute solvent syndrome

Neurotoxin - Acute solvent syndrome

Effluent Concentrations · 1건

1-Heptene was detected in the effluent of turbo jet engines operated under varying operating conditions at concns of 0-7.3 ppb(1). 1-Heptene was identified, not quantified, in the volatiles of combusted plastics used primarily for agricultural applications(2). 1-Heptene was identified in 8 of 25 air samples taken from a landfill in Staten Island, NY at a mean concn of 0.20 ppm and a max concn of 1.31 ppm(3).

Soil Adsorption/Mobility · 1건

The Koc of 1-heptene is estimated as 3,500(SRC), using a log Kow of 3.99(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 1-heptene is expected to have slight mobility in soil(SRC).

Atmospheric Concentrations · 3건

SOURCE DOMINATED: 1-Heptene was identified, not quantified, in the Allegheny Tunnel, PA in 1979(1). 1-Heptene was detected at a concn of 0.2 mg/cu m in the vicinity of a gasoline station(2).

URBAN/SUBURBAN: 1-Heptene was identified, not quantified, in Leningrad, Russia, Zurich, Switzerland and Houston, TX(1).

RURAL/REMOTE: 1-Heptene was identified, not quantified, in the Sierra Nevada Mountains(1).

Artificial Pollution Sources1-Heptene's production and use as an organic synthesis reagent(1) may result in its release to the environment through various waste streams(SRC).
Environmental Biodegradation · 2건

THE MICROBIAL OXIDATION OF HYDROCARBONS WAS MEASURED BY OXYGRAPHY. PENTANE TO N-OCTANE OXIDIZED WITH INCR IN SPECIFIC ACTIVITY, FOLLOWED BY DECR AS HYDROCARBON CHAIN INCR TO HEPTADECANE. N-ALKENES OXIDIZE @ LOWER RATES THAN N-ALKANES.

Pure cultures isolated from soil and water samples of Yellowstone National Park were unable to utilize 1-heptene as a sole carbon and energy growth source(1). Corynebacterium sp was unable to utilize 1-heptene as a sole carbon and energy growth source(2). However, 1-heptene's linear hydrocarbon structure would suggest that biodegradation is an important process in soil and water(3).

Environmental Bioconcentration · 1건

An estimated BCF of 630 was calculated for 1-heptene(SRC), using a log Kow of 3.99(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is high(SRC).

Volatilization from Water/Soil · 1건

The Henry's Law constant for 1-heptene is estimated as 0.421 atm-cu m/mole(SRC) from its vapor pressure of 59.3 mm Hg(1) and water solubility of 18.2 mg/l at 25 °C(2). This Henry's Law constant indicates that 1-heptene is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 94 hours(SRC). 1-Heptene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 1-heptene from dry soil surfaces may exist(SRC) based upon the vapor pressure of this compound(1).

Non-Human Toxicity Excerpts · 3건

HEPATIC MICROSOMAL CYTOCHROME P-450 FROM PHENOBARBITAL-PRETREATED RATS IS DESTROYED IN VITRO, IN PRESENCE OF NADPH BY 1-HEPTENE. HEPATIC GREEN PIGMENTS FORMED ON ADMIN OF TERMINAL OLEFINS.

STUDY ON MUTAGENIC ACTIVITY OF 1-HEPTENE, USING AMES TEST WITH TA100 STRAIN OF S TYPHIMURIUM, 1-HEPTENE WAS INACTIVE AS A MUTAGEN.

THE HARMFUL EFFECTS OF WATER POLLUTANTS ON PROTOZOA WAS DETERMINED. A STUDY LISTING VARIOUS TOXICITY THRESHOLDS TO URONEMA PARDUCZI REVEALED 1-HEPTENE TO BE LESS THAN 10 MG/L.

Environmental Abiotic Degradation · 1건

The rate constant for the vapor-phase reaction of 1-heptene with photochemically-produced hydroxyl radicals has been measured as 4.05X10-11 cu cm/molecule-sec at 25 °C(1). This corresponds to an atmospheric half-life of about 9.5 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). The rate constant for the vapor-phase reaction of 1-heptene with ozone has been measured as 1.7X10-17 cu cm/molecule-sec at 25 °C(2). This corresponds to an atmospheric half-life of about 16 hours at an atmospheric concentration of 7X10+11 ozone molecules per cu cm(2). 1-Heptene is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(3).

안전 데이터

신호 어
Danger
유해·위험 문구
암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H225
General Manufacturing Information · 3건

Petrochemical Manufacturing

1-Heptene: ACTIVE

Heptene: ACTIVE