기본 정보
- CAS
111-28-4- 표준 SMILES
CC=CC=CCO- InChIKey
MEIRRNXMZYDVDW-UHFFFAOYSA-N- 분자식
- C6H10O
- 평균 분자량
- 98.14 g/mol
- 단동위원소 질량
- 98.07316494
개요
Hexa-2,4-dienol is a metabolite found in or produced by Saccharomyces cerevisiae.
이름 및 식별자
- 우선 이름
- 2,4-Hexadien-1-OL
- IUPAC
- hexa-2,4-dien-1-ol
- 영어명
- trans,trans-2,4-Hexadien-1-ol
- 분자식
- C6H10O
- 분자량
- 98.14
이름 및 동의어
hexa-2,4-dien-1-olDTXSID8047632RefChem:785768DTXCID6027632111-28-42,4-Hexadien-1-OLSorbyl alcoholhexa-2,4-diene-1-ol2,a4-aHexadien-a1-aolSCHEMBL21952E,E-2,4-Hexadien-1-olSCHEMBL1616298
이름 더 보기
hexenol2,4-HexadienolSORBIC ALCOHOLHEXADIENOL-2,42,4-hexadlen-1-0l(2E,4E)-2,4-Hexadien-1-olHexacoseHexakose
SCHEMBL3867059SCHEMBL285498282,4-HEXADIEN-1-OL, TECH.DB-019214NS00079202F867264
데이터베이스 식별자
- CAS
111-28-4- PubChem CID
- 8104
- DTXSID
DTXSID8047632- EC Number
- 203-853-9
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 72.2
실험 및 물리화학적 성질
PolymersOther Classes -> Alcohols and Polyols, Other
FragrancesFragrance substance (2,4-Hexadien-1-ol) -> IFRA amendment 48
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; Soluble in fat
soluble (in ethanol)
Vapor Pressure0.02 [mmHg]
Physical Description
Solid with an agreeable odor of freshly cut grass; mp = 30.5-31.5 deg C; [Merck Index] Colorless solid with a green herbal odor; [Bedoukian Research MSDS]
colourless solid; green, vegetable aroma
물리화학적 성질
- 녹는점
- 28 · 28-33 °C(lit.)
- 끓는 점
- 80 °C12 · 80 °C12 mm Hg(lit.)
- 밀도
- 0.871 g/mL · 0.871 g/mL at 25 °C(lit.)
- 증기 밀도
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 261 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 2,4-Hexadien-1-ol
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2,4-Hexadien-1-ol: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A severe eye and moderate skin irritant; Causes gastrointestinal changes in oral lethal-dose studies of rats; [RTECS] This CAS number refers to the unspecified stereoisomer; Unstable in air; An irritant; [Merck Index] A skin and eye irritant; Harmful by skin absorption; [Bedoukian Research MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (99.2%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MM3325000
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 21/22-38-41
- hazard_code
- Xn
- safety_code
- 26-36-39
- 포장분류
- I
- 위험 등급
화학 및 산업
용도 및 제조
UsesUsed as a reagent in organic chemistry; [Merck Index] Used as a flavoring agent; [FDA]
IFRA Fragrance Standards
2,4-Hexadien-1-ol
1-Hydroxy-2,4-hexadiene; Hexa-2,4-dien-1-ol; Sorbic alcohol; Sorbyl alcohol; Hexadienol (commercial name)
IFRA_STD_147.pdf
48
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Prohibition: This material should not be used as a fragrance ingredient
Use ClassificationFlavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2,4-Hexadien-1-ol: ACTIVE
응용 분야
출처Reported found in raw and cooked asparagus, naranjilla fruit.
용도Odorant in perfumery.
상·하류 제품 정보
하류 제품
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