Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
n-헵탄올
1-헵탄올 · n-헵탄올 · n-헵틸알코올 · HEPTANOL · N-HEPTANOL · HEPTAN-1-OL · HEPTYL ALCOHOL · Enanthol
식별자 및 물리적 특성
| CAS No. | 111-70-6 |
|---|---|
| 분자식 | C7H16O |
| 평균 분자량 | 116.2 g/mol |
| 단동위원소 질량 | 116.12011513 g/mol |
| SMILES | CCCCCCCO |
| InChIKey | BBMCTIGTTCKYKF-UHFFFAOYSA-N |
| PubChem CID | 8129 |
| ChEMBL | CHEMBL273459 |
| ChEBI | CHEBI:43003 |
| EC No. | 203-897-9 |
| DTXSID | DTXSID8021937 |
| 현지명 | n-헵탄올 |
화학 및 물리적 성질
| XLogP | 2.7 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 35.4 |
| 지질 | Fatty Acyls [FA] -> Fatty alcohols [FA05] |
| Solvents | Solvents -> Alcohols (<C12) |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Heptyl alcohol) -> IFRA transparency List |
| LogP(분배 계수) | Log Kow = 2.62 |
| 냄새 | FragrantFAINT, AROMATIC, FATTY아주 가벼운 알코올 냄새. |
| 맛 | PUNGENT, SPICY TASTE |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.822 at 68 °F (USCG, 1999) - Less dense than waterwill float0.8219 at 20 °C/4 °C0.82 g/cm³Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.010.820-1.8240.824 @ 20°C0.822 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| Viscosity | 7.4 centapoise at 20 °C |
| Color/Form | Colorless liquid |
| 녹는점 | -36 °C (lit.) |
| 끓는 점 | 176 °C (lit.) |
| 증기압 | 0.5 mm Hg ( 20 °C) |
| 굴절률 | n20/D 1.424(lit.) |
| FEMA | 2548 | HEPTYL ALCOHOL |
| 인화점 | 165 °F |
| 저장 조건 | Store below +30°C. |
| 용해도 | 1g/L |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 15.38±0.10(Predicted) |
| 색상 | 투명한 |
| 후각 역치 | 0.0048ppm |
| 향취 유형 | 녹색 |
| 생물학적 소스 | synthetic |
| 폭발한계 | 0.9%(V) |
| 용해도 | 2.85g/L(100℃) |
| 비열 | Cp(liquid): 2.34 J/(g·K), at 25℃ |
| JECFA Number | 94 |
| Merck | 14,4661 |
| BRN | 1731686 |
| 헨리 상수 | 5.3×10-1 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 유전율 | 6.7(21℃) |
| 안정성 | 안정적인. 가연성. 강산, 강산화제와 호환되지 않습니다. |
| 주요 응용 | 청소용품화장품환경향료 및 향음식 및 음료개인 위생 관리 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 |
| InChIKey | BBMCTIGTTCKYKF-UHFFFAOYSA-N |
| SMILES | CCCCCCCO |
| LogP(분배 계수) | 2.2 at 20℃ |
| 표면장력 | 26.47mN/m at 298.15K |
| NIST | 1-Heptanol(111-70-6) |
| EPA | 1-Heptanol (111-70-6) |
안전 및 규제
| GHS 분류 | WarningH319 (94.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 1619 reports by companies from 10 notifications to the ECHA C&L Inventory.H227: Combustible liquid [Warning Flammable liquids] |
|---|---|
| 규제 정보 | Chemical: 1-Heptanol1-Heptanol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Heptanol 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: 13-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/59211-Heptanol: Does not have an individual approval but may be used under an appropriate group standardHeptanol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| 기타 안전 정보 | IMAP assessments - Primary aliphatic alcohols (C7, C8): Human health tier II assessment |
| 운송 라벨(DOT) | Poison |
| 화재 위험 | Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:Combustible. Above 70 °C explosive vapour/air mixtures may be formed. |
| 화재 가능성 | Fire hazard moderate when exposed to heat of flamecan react with oxidizing materials. |
| 건강 유해성 | Low toxicityliquid may irritate eyes. (USCG, 1999) |
| 유해성 요약 | A skin, eye, and respiratory tract irritantInhalation of high concentrations may cause CNS effects[HSDB] Inhalation of high concentrations can cause CNS depression[CHEMINFO] Defats the skinMay cause effects on the central nervous system[ICSC] An irritantMay be absorbed through skin[MSDSonline] |
| FDA 요건 | Heptyl alcohol is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part. |
| 반응성 그룹 | Alcohols and Polyols |
| UN 분류 | UN Hazard Class: 6.1UN Pack Group: III |
| Special Reports | OPDYKE DL JMONOGRAPHS ON FRAGRANCE RAW MATERIALS. ALCOHOL C-7FOOD COSMET TOXICOL 13 (SUPPL): 697 (1975). NATURAL OCCURRENCE & PREPN, COSMETIC & PERFUME USE, LEGAL STATUS FOR USE IN FOOD, & METABOLISM & TOXICOLOGY OF ALCOHOL C-7 ARE REVIEWED WITH 16 REFERENCES. |
| Reactivity Profile | HEPTANOL is an alcohol. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides. |
| 소화 | Fire Extinguishing Agents: Foam, carbon dioxide, or dry chemical (USCG, 1999)Use alcohol-resistant foam. Use dry powder. Use carbon dioxide. |
| 응급 조치 | Fresh air, rest.Remove contaminated clothes. Rinse and then wash skin with water and soap.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. Give one or two glasses of water to drink. Do NOT induce vomiting. Refer for medical attention . |
| 응급 처치 | Flush all affected parts with plenty of water. (USCG, 1999) |
| 안전 보관 | Separated from strong acids, oxidants and food and feedstuffs. |
| 소화 절차 | /To fight fire use/ alcohol foam, carbon dioxide, dry chemical. |
| 보관 조건 | Separated from strong acids, oxidants, food and feedstuffs. |
| 정리 방법 | AEROBIC: 1-Heptanol degrades fast in aerobic biodegradation screening tests(1-5). In a 5-day BOD test using acclimated mixed cultures, 56.3% of theoretical BOD was consumed(1). Other tests show 30% of theoretical BOD was expended in 5 days(2) and 28.9% of theoretical BOD was expended in 1 day using 500 ppm of 1-heptanol and an activated sludge inoculum(3). An aerobic biodegradation rate constant of 0.124 1/hr(4), which corresponds to a half-life of 0.23 days(SRC), was determined in an aerobic screening test at pH 7 and 25 °C using an activated sludge inocula. In a similar screening test, the rate constant was measured to be 2.53X10-2 1/hr(5), which corresponds to a biodegradation half-life of 1.14 days(SRC).Do NOT let this chemical enter the environment. Cover the spilled material with absorbent. Collect leaking liquid in sealable containers. |
| 비화재 누출 대응 | Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]: |
| 처리 방법 | SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. 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 qualitypotential migration in soil or watereffects on animal, aquatic, and plant lifeand conformance with environmental and public health regulations. |
| 누출 처리 | Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Do NOT let this chemical enter the environment. Cover the spilled material with inert absorbent. Collect leaking and spilled liquid in sealable containers as far as possible. |
| Isolation and Evacuation | Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]: |
| Eye Prevention | Wear safety goggles. |
| 체내 부담 | Of the expired air from an urban population of 54 normal, healthy, nonsmoking subjects (387 samples), 39.5% were positive for 1-heptanol, containing a geometric mean concn of 3.9 ng/L(1). The one-sigma limits were 1.86 and 8.2 ng/L. Besides being carefully selected, subjects refrained from medication for 14 days prior to sampling and for 7 days prior to sampling avoided prolonged exposure to perfume, paint, glue, aerosols, dust, tobacco smoke, or areas polluted with industrial waste. |
| 생태독성 수치 | LC50 Nitocra spinipes (Harpacticoid copepod) 169 mg/L/96 hr /Conditions of bioassay not specified in source examined/LC50 Alburnus alburnus (Bleak) 45 mg/L/96 hr /Conditions of bioassay not specified in source examined/LC50 Xenopus laevis (African clawed frog, 3-4 wk after hatching) 44 mg/L/48 hr /Conditions of bioassay not specified in source examined/LC50 Ambystoma mexicanum (Mexican axolotl, 3-4 wk after hatching) 52 mg/L/48 hr /Conditions of bioassay not specified in source examined/For more Ecotoxicity Values (Complete) data for 1-HEPTANOL (21 total), please visit the HSDB record page. |
| 환경 거동 | TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 74(SRC), determined from a water solubility of 1670 mg/L(2) and a regression-derived equation(3), indicates that 1-heptanol is expected to have high mobility in soil(SRC). Volatilization of 1-heptanol from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 1.88X10-5 atm-cu m/mole(4). 1-Heptanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.216 mm Hg(5). 1-Heptanol has been demonstrated to be readily biodegradable in aerobic screening tests(6-10) and therefore should biodegrade in soil(SRC).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 74(SRC), determined from a water solubility of 1670 mg/L(2) and a regression-derived equation(3), indicates that 1-heptanol is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a Henry's Law constant of 1.88X10-5 atm-cu m/mole(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 2.2 days and 20 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 21(SRC), from its log Kow of 2.62(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). 1-Heptanol has been demonstrated to be readily biodegradable in aerobic screening tests(8-12) and therefore should biodegrade in water(SRC).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1-heptanol, which has a vapor pressure of 0.216 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1-heptanol 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 28 hours(SRC), calculated from its rate constant of 1.36X10-11 cu cm/molecule-sec at 25 °C(3). |
| 식품 조사 수치 | 1-Heptanol is a food volatile found in meat and seafood such as raw beef(1), frankfurters(2) fried bacon(3), duck(4), raw and roasted earth almonds (Cyperus esculentus L.)(5), clams(6), and short-necked clams(6). It has been identified as a volatile of nectarines(7), chickpeas(8), Kogyoku apples(9), peanut oil(10), and champagne(11). 1-Heptanol has also been identified as an aroma component of Beaufort (Gruyere) cheese(12). Fermented soybean (Glycine max) curds were found to contain 275.7 ug/kg of 1-heptanol(13). |
| 유해 작용 | Neurotoxin - Acute solvent syndrome |
| 노출 경로 | The substance can be absorbed into the body by inhalation of its vapour and by ingestion. |
| Milk Concentrations | 1-Heptanol was detected, not quantified in store bought milk in Australia(1). |
| 생태독성 발췌 | /AQUATIC SPECIES/ /In flow through acute toxicity testing using Pimephales promelas (Fathead minnow) exposed to concentrations of 0, 12.5, 19.3, 29.7, 45.7, and 70.3 mg/L 1-heptanol for 96 hr,/ affected fish lost schooling behavior and were hypoactive. Half of the affected fish were located at the surface and the other half on the bottom of the aquaria. They were underreactive to external stimuli, darkly colored, and they lost equilibrium prior to death. |
| Plant Concentrations | 1-Heptanol was identified as a volatile component of earth almonds (Cyperus esculentus L.)(1), nectarines(2), Kogyoku apples(3) and kiwi fruit flowers(4). 1-Heptanol has been identified as a volatile emission from dawn redwood trees(5). |
| Signs and Symptoms | Cough. Sore throat.Redness.Redness. Pain.Burning sensation. Headache. Dizziness. Nausea. Drowsiness. |
| Effluent Concentrations | 1-Heptanol was detected in concentrates of effluent from advanced treatment plants in Pomona, CA(1). Emissions of 1-heptanol, in percent of total carbon emission, were identified in roadway emissions (0.02), bus parking garage, hot soak (0.54), bus parking garage, cold start (0.12), motorcycle emissions (0.01), petroleum refinery emissions (0.05), lead smelter (0.36), and cast iron factory emissions (0.23) in Cairo, Egypt(2). 1-Heptanol was detected but not quantified in the emissions of waste exudate(3) and kitchen waste exudate(4). |
| ICSC Environmental Data | The substance is harmful to aquatic organisms. |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | MK0350000 |
| 운송 번호(UN) | 2810 |
| 독성 | LD50 orally in Rabbit: 500 mg/kg LD50 dermal Rabbit 2000 mg/kg |
| 관세 코드 | 29051900 |
| 위험 문구(R) | 20/21/22-36-52 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 36-36/37/39-26 |
| 포장분류 | III |
| 위험 등급 | 6.1(b)Aquatic Chronic 3Eye Irrit. 2 |
| 기존화학 물질 | KE-18302 |
| 자연 발화 온도 | 662 °F |
| 저장 분류 | 10 - Combustible liquids |
| 유해 물질 데이터 | 111-70-6(Hazardous Substances Data) |
용도
개요
Heptyl alcohol has a faint, aromatic, fatty odor and a pungent, spicy taste. It may be synthesized by reduction of enanthic aldehyde, which is a distillation product of castor oil.
출처
Reported found in a few essential oils, hyacinth, violet leaves, Litsea zeylanica Also reported found in apple, banana, citrus peel oils, orange juice, bilberry, cranberry, blueberry, other berries, currants, melon, papaya, peach, pear, pineapple, asparagus, peas, potato, mustard, cheeses, butter, milk, meats, hop oil, beer, cognac, rum, bourbon whiskey, grape wines, cocoa, tea, flberts, pecans, peanuts, soybeans, passion fruit juice, olive, macadamia nuts, mango, tamarind, fgs, cardamom, rice, calamus, dill, corn, malt, kiwifruit, truffe, nectarine, crab, crayfsh, clams and other sources
제조 및 합성 방법
생산 방법
1-Heptanol is produced by reacting hexenes with carbon monoxide in the oxo process or by the catalytic reduction of heptaldehyde. It has little commercial value except in fragrances and as an artificial flavoring agent.
제조 방법
By reduction of enanthic aldehyde, which is a distillation product of castor oil.