CAS 40617-58-1 3-Heptanol (HCID 11520)

이름 및 식별자

우선 이름: 3-Heptanol
IUPAC: heptan-3-ol
영어명: 3-HEPTANOL
분자식: C7H16O
분자량: 116.2

이름 및 동의어

heptan-3-ol3-HEPTANOL589-82-23-HydroxyheptaneButyl ethyl carbinolEthyl butyl carbinol1-Ethyl-1-pentanolFEMA No. 3547DL-3-HeptanolNSC 2586EINECS 209-661-112YBT48HMK

이름 더 보기

FEMA 3547ALCOHOL C7Heptanol-33-Heptyloln-Heptan-3-ol3-Heptanol>(¨¤)-3-Heptan

BRN 1719067AI3-21994NSC-25863-HEPTANOL [FHFI]DTXSID508622514-01-00-01741 (Beilstein Handbook Reference)3HydroxyheptanenButyl ethyl carbinol

데이터베이스 식별자

CAS: 40617-58-1、589-82-2
PubChem CID: 11520
DTXSID: DTXSID50862251
ChEMBL: CHEMBL452729
ChEBI: CHEBI:179170
UNII: 12YBT48HMK
EC Number: 209-661-1
Nikkaji: J54.004H

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 4
무거운 원자 수: 8
형식 전하: 0
복잡도: 43

실험 및 물리화학적 성질

Density0.815-0.821

Solubility · 2건

insoluble in water; soluble in alcohol

(in ethanol)

Boiling Point66 °C (20 mm Hg)

Vapor Pressure0.74 [mmHg]

Refractive Index1.42

Physical Description · 2건

Colorless liquid; [Alfa Aesar MSDS]

colourless oily liquid with a powerful, herbaceous odour

물리화학적 성질

녹는점: -70 °C · -70°C
끓는 점: 66 °C/20 · 66 °C/20 mmHg (lit.)
밀도: 0.821 g/mL · 0.821 g/mL at 20 °C 0.818 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.421(lit.)
FEMA: 3547 · 3547 | 3-HEPTANOL
인화점: 130 °F · 130 °F
저장 조건: 2 · 2-8°C
용해도: 클로로포름, 메탄올(소량)에 용해됨
산도 계수 (pKa): 15.31 · 15.31±0.20(Predicted)
색상: 무색 내지 거의 무색
냄새: 1 % · 디프로필렌 글리콜 중 1.00%. 강력한 허브
냄새 유형: 약초
생물학적 소스: synthetic
수용성: 3.984 g/L · 3.984g/L(25℃)
JECFA Number: 286 · 286
BRN: 1719067 · 1719067
Henry's Law Constant: 3.2 · 3.2×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
Dielectric constant: 6.86 · 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: 2.29 · 2.29
EPA: 3 · 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

GHS Classification · 5건

Warning

H226 (> 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.

유해성 정보

Regulatory Information · 2건

Chemical: 3-Heptanol

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

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazards Summary · 1건

Causes ataxia, irritability, and dyspnea in dermal lethal-dose studies of rabbits and oral lethal-dose studies of mice and rats; Causes 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 CategoriesFlam. Liq. 3 (> 99.9%)；Acute Tox. 4 (100%)

독성 정보

Adverse EffectsNeurotoxin - Acute solvent syndrome

규제 정보

Regulatory Information · 2건

Chemical: 3-Heptanol

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

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: MJ3150000
ridadr: 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
HS 번호: 2905.19.9090
risk_code: 22
hazard_code: Xn
safety_code: 23-24/25
포장분류: III
위험 등급: 3
기존화학 물질: KE-18300
Hazard Classifications: Acute Tox. 4 OralFlam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm；Extracellular

용도 및 제조

UsesUsed as flavoring agent or adjuvant; [FDA]

Use Classification · 3건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information3-Heptanol: ACTIVE

응용 분야 · 4건

개요3-Heptanol has a powerful, herbaceous odor and a pungent, slightly bitter taste. May be prepared through catalytic hydrogenation of ethyl-n-butyl ketone.

출처Reported found in banana, papaya, French fried potato, peppermint oil, butter, fried or grilled beef, cognac, coffee, peated malt and rooibus tea (Aspalathius linearis)

용도3-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 설명3-Heptanol is the main biotransformation product of n-heptane.

제조 방법

By catalytic hydrogenation of ethyl-n-butyl ketone.

상·하류 제품 정보

상류 원료

하류 제품

에틸부틸케톤 메틸 n-아밀케톤

공급사100 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

南京凯美西化工有限公司02558748998 18951874644 · [email protected]

화합물 노트

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3-Heptanol

기본 정보