3-Heptanol
heptan-3-ol · FEMA 3547 · ALCOHOL C7 · 3-HEPTANOL · Heptanol-3 · 3-Heptylol · DL-3-HEPTANOL · n-Heptan-3-ol
식별자 및 물리적 특성
| CAS No. | 40617-58-1 |
|---|---|
| 분자식 | C7H16O |
| 평균 분자량 | 116.2 g/mol |
| 단동위원소 질량 | 116.12011513 g/mol |
| SMILES | CCCCC(O)CC |
| InChIKey | RZKSECIXORKHQS-UHFFFAOYSA-N |
| PubChem CID | 11520 |
| ChEMBL | CHEMBL452729 |
| ChEBI | CHEBI:179170 |
| EC No. | 209-661-1 |
| DTXSID | DTXSID50862251 |
화학 및 물리적 성질
| XLogP | 2.2 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 43 |
| 밀도 | 0.815-0.8210.821 g/mL at 20 °C 0.818 g/mL at 25 °C (lit.) |
| 용해도 | insoluble in watersoluble in alcohol(in ethanol)클로로포름, 메탄올(소량)에 용해됨 |
| 끓는 점 | 66 °C (20 mm Hg)66 °C/20 mmHg (lit.) |
| 증기압 | 0.74 [mmHg] |
| 굴절률 | 1.42n20/D 1.421(lit.) |
| Physical Description | Colorless liquid[Alfa Aesar MSDS]colourless oily liquid with a powerful, herbaceous odour |
| Kovats Retention Index | 884877.9883.8882885886881883.4876892.1861909.913061280128412861312129012821292 |
| 녹는점 | -70°C |
| FEMA | 3547 | 3-HEPTANOL |
| 인화점 | 130 °F |
| 저장 조건 | 2-8°C |
| pKa(산도 계수) | 15.31±0.20(Predicted) |
| 색상 | 무색 내지 거의 무색 |
| 냄새 | 디프로필렌 글리콜 중 1.00%. 강력한 허브 |
| 향취 유형 | 약초 |
| 생물학적 소스 | synthetic |
| 용해도 | 3.984g/L(25℃) |
| JECFA Number | 286 |
| BRN | 1719067 |
| 헨리 상수 | 3.2×10-1 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 유전율 | 6.8600000000000003 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3 |
| InChIKey | RZKSECIXORKHQS-UHFFFAOYSA-N |
| SMILES | CCCCC(O)CC |
| LogP(분배 계수) | 2.29 |
| EPA | 3-Heptanol (589-82-2) |
화학적 성질
3-Heptanol has a powerful, herbaceous odor and a pungent, slightly bitter taste.
안전 및 규제
| GHS 분류 | WarningH226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1694 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Chemical: 3-Heptanol3-Heptanol: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| 유해성 요약 | Causes ataxia, irritability, and dyspnea in dermal lethal-dose studies of rabbits and oral lethal-dose studies of mice and ratsCauses other changes to organs (kidney, lungs, and liver) and optic nerve neuropathy in repeated-dose inhalation studies (species not specified)[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Flam. Liq. 3 (> 99.9%)Acute Tox. 4 (100%) |
| 유해 작용 | Neurotoxin - Acute solvent syndrome |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | MJ3150000 |
| 운송 번호(UN) | UN 1987 3/PG 3 |
| 독성 | The acute oral LD50 was reported as 4.3 g/kg and 6 g/kg in mice and as 3.25 g/kg in rats . The acute dermal LD50 in rabbits was reported as > 5 g/kg . The acute inhalation LC 50 in mice was reported as 6.6 mg/litre |
용도
개요
3-Heptanol has a powerful, herbaceous odor and a pungent, slightly bitter taste. May be prepared through catalytic hydrogenation of ethyl-n-butyl ketone.
출처
Reported found in banana, papaya, French fried potato, peppermint oil, butter, fried or grilled beef, cognac, coffee, peated malt and rooibus tea (Aspalathius linearis)
용도
3-Heptanol can be used:As a solvent to form microenvironments around single-walled carbon nanotubes.To prepare substituted pyrimidine derivatives as C1 domain-targeted isophthalate analogs to study their binding affinities towards PKCαisoform.As a building block to synthesize 4-(3-adamantan-1-yl-ureido)-butyric acid and cyclohexanecarboxylic acid derivatives as sEH inhibitors.
일반 설명
3-Heptanol is the main biotransformation product of n-heptane.
제조 및 합성 방법
제조 방법
By catalytic hydrogenation of ethyl-n-butyl ketone.