alpha-Bisabolol, (+)-epi-
기본 정보
- CAS
76738-75-5- 표준 SMILES
CC(C)=CCC[C@](C)(O)[C@H]1CC=C(C)CC1- InChIKey
RGZSQWQPBWRIAQ-GJZGRUSLSA-N- 분자식
- C15H26O
- 평균 분자량
- 222.37 g/mol
- 단동위원소 질량
- 222.19836545
개요
(+)-epi-alpha-bisabolol is a sesquiterpenoid that is bisabolane having double bonds at positions 2 and 9 as well as a hydroxy substituent at position 7. It derives from a hydride of a bisabolane.
이름 및 식별자
- 우선 이름
- alpha-Bisabolol, (+)-epi-
- IUPAC
- (2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
- 영어명
- (+)-Epi-a-bisabolol
- 분자식
- C15H26O
- 분자량
- 222.37
이름 및 동의어
(+)-epi-alpha-bisabolol76738-75-5(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-olU799YDE8BRalpha-Bisabolol, (+)-epi-(+)-epi-alpha-Bisabolol [MI]CHEBI:68658(+)-EPI-.ALPHA.-BISABOLOL.ALPHA.-BISABOLOL, (+)-EPI-(+)-EPI-.ALPHA.-BISABOLOL [MI]3-Cyclohexene-1-methanol, alpha,4-dimethyl-alpha-(4-methyl-3-penten-1-yl)-, (alphaS,1R)-3-CYCLOHEXENE-1-METHANOL, .ALPHA.,4-DIMETHYL-.ALPHA.-(4-METHYL-3-PENTEN-1-YL)-, (.ALPHA.S,1R)-
이름 더 보기
(+)-epi-α-BisabololBisabolol Impurity 13-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-penten-1-yl)-, (αS,1R)-
(2S)-6-Methyl-2-((1R)-4-methylcyclohex-3-en-1-yl)hept-5-en-2-olRefChem:555406(+)-anymolalpha-Bisabolol(+/-)-alpha-Bisabolol(S)-6-Methyl-2-((R)-4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol7-epi-.alpha.-BisabololUNII-U799YDE8BR
데이터베이스 식별자
- CAS
76738-75-5- PubChem CID
- 1201551
- DTXSID
DTXSID601371002- ChEMBL
CHEMBL519167- ChEBI
CHEBI:68658- UNII
- U799YDE8BR
- Nikkaji
- J291.105A
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 284
실험 및 물리화학적 성질
FragrancesFragrance Ingredient ((+)-epi-_-Bisabolol) -> IFRA transparency List
물리화학적 성질
- 끓는 점
- 314.5 · 314.5±11.0 °C(Predicted)
- 밀도
- 0.922 · 0.922±0.06 g/cm3(Predicted)
- 저장 조건
- Amber Vial, Refrigerator
- 용해도
- 클로로포름(약간 용해됨), 에탄올(약간 용해됨)
- 물리적 상태
- 기름
- 산도 계수 (pKa)
- 15.04 · 15.04±0.29(Predicted)
- 색상
- 무색
화학 및 산업
용도 및 제조
IFRA Fragrance Standards
alpha-Bisabolol
(R*,R*)-.α.,4-Dimethyl-.α.-(4-methyl-3-pentenyl)cyclohex-3-ene-1-methanol; 3-Cyclohexene-1-methanol, .α.,4-dimethyl-.α.-(4-methyl-3-pentenyl)-, (R*,R*)-; 6-Methyl-2-(4-methyl-3-cyclohexen-1-yl)-5-hepten-2-ol; 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-penten-1- yl)-; 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-penten-1- yl)-, (αS,1S)-; 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-penten-1- yl)-, (αR,1R)-; 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-penten-1- yl)-, (αR,1S)-; 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-penten-1- yl)-, (αS,1R)-; alpha-Bisabolol; Bisabolol; Bisabolol nat. roh (Candela-Ãl) (Commercial name); Dragosantol (Commercial name)
IFRA_STD_192.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Use ClassificationFragrance Ingredients
Restriction Limits in the Finished Product (%)
0.42 [Products applied to the lips]
0.13 [Products applied to the axillae]
2.5 [Products applied to the face/body using fingertips]
2.4 [Products related to fine fragrances]
0.6 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.6 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
응용 분야
용도In cosmetics.
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