기본 정보
- CAS
23811-48-5- 표준 SMILES
C=C[C@]1(C)CC[C@@H](C(C)(C)O)C[C@H]1C(=C)C- InChIKey
GFJIQNADMLPFOW-VNHYZAJKSA-N- 분자식
- C15H26O
- 평균 분자량
- 222.37 g/mol
- 단동위원소 질량
- 222.19836545
개요
Elemol is a sesquiterpenoid that is isopropanol which is substituted at position 2 by a (3S,4S)-3-isopropenyl-4-methyl-4-vinylcyclohexyl group. It has a role as a fragrance and a plant metabolite. It is a sesquiterpenoid, a tertiary alcohol and an olefinic compound.
이름 및 식별자
- 우선 이름
- Elemol
- IUPAC
- 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol
- 영어명
- (1S,2S,4R)-(-)-alpha,alpha-dimethyl-1-vinyl-o-menth-8-ene-4-methanol
- 분자식
- C15H26O
- 분자량
- 222.37
이름 및 동의어
Elemol639-99-6ALPHA-ELEMOLL92AJ7G06I2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-olCHEBI:141221Cyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, (1R-(1alpha,3alpha,4beta))-Cyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, (1R,3S,4S)-2-((1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)propan-2-olCyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, [1R-(1alpha,3alpha,4beta)]-RefChem:1364752-((1R,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)propan-2-ol
이름 더 보기
Cyclohexanemethanol,4-ethenyl-a,a,4-trimethyl-3-(1-methylethenyl)-, (1R,3S,4S)-Cyclohexanemethanol, 4-ethenyl-α,α,4-trimethyl-3-(1-methylethenyl)-, (1R,3S,4S)-AI300210β-elemolAI3-00210AI3 00210
211-360-52-((1R,3S,4S)-4-Methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexyl)propan-2-ol2-[(1r,3s,4s)-4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]propan-2-ol(1S,2S,4R)-(-)-alpha,alpha-Dimethyl-1-vinyl-o-menth-8-ene-4-methanol.alpha.-Elemol.beta.-ElemolUNII-L92AJ7G06Ibeta-elemol
물성
구조 계산 물성
- XLogP
- 4.4
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 290
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (Elemol) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Endocrine DisruptorsPotential endocrine disrupting compound
물리화학적 성질
- 녹는점
- 46 °C · 46 °C
- 끓는 점
- 152 · 152-156 °C(Press: 17 Torr)
- 밀도
- 0.9411 g/cm3 · 0.9411 g/cm3
- 산도 계수 (pKa)
- 15.18 · 15.18±0.29(Predicted)
- 냄새
- 100 %에서 · 100.00%에서. 그린 우디 스파이시 로즈
- 냄새 유형
- 녹색
- 화장품 원료 기능
- 향수
- LogP
- 4.449 · 4.449 (est)
- EPA
- 4 · Cyclohexanemethanol, 4-ethenyl-.alpha.,.alpha.,4-trimethyl-3-(1-methylethenyl)-, (1R,3S,4S)- (639-99-6)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (281 of 281) of all reports.
Not Classified
Aggregated GHS information provided per 281 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Cyclohexanemethanol, 4-ethenyl-.alpha.,.alpha.,4-trimethyl-3-(1-methylethenyl)-, [1R-(1.alpha.,3.alpha.,4.beta.)]-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Cyclohexanemethanol, 4-ethenyl-.alpha.,.alpha.,4-trimethyl-3-(1-methylethenyl)-, (1R,3S,4S)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
안전 데이터
- tsca
- TSCA listed
화학 및 산업
용도 및 제조
Use ClassificationFragrance Ingredients
General Manufacturing InformationCyclohexanemethanol, 4-ethenyl-.alpha.,.alpha.,4-trimethyl-3-(1-methylethenyl)-, (1R,3S,4S)-: ACTIVE
제조 방법
생산 방법(1S,2S,4R)-(-)-alpha,alpha-dimethyl-1-vinyl-o-menth-8-ene-4-methanol can be produced by isolation from Java-type Citronella oil, usually by boration of the high-boiling fractions. Also from high-boiling fractions of Elemi oil.
상·하류 제품 정보
하류 제품
공급사21 곳
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
武汉绿景丰华生物科技有限公司19972070065 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
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