Beta-Santalol
기본 정보
- CAS
77-42-9- 표준 SMILES
C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC/C=C(/C)CO- InChIKey
OJYKYCDSGQGTRJ-GQYWAMEOSA-N- 분자식
- C15H24O
- 평균 분자량
- 220.35 g/mol
- 단동위원소 질량
- 220.18271539
개요
Beta-santalol is a norbornane monoterpenoid and a member of penten-1-ols.
이름 및 식별자
- 우선 이름
- Beta-Santalol
- IUPAC
- (Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
- 영어명
- [1S-[1alpha,2alpha(Z),4alpha]]-2-methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-ol
- 분자식
- C15H24O
- 분자량
- 220.35
이름 및 동의어
beta-SANTALOLbeta-Santalenol77-42-9cis-beta-santalolSantalol, beta-(-)-beta-santalolcis-b-Santalol.beta.-SantalolUNII-1JL7K2LW6L1JL7K2LW6Lbeta-(Z)-SantalolSANTALOL B
이름 더 보기
(Z)-α-Santalol(Z)-β-Santalolb-Santalolcis-β-Santalol(-)-(Z)-β-Santalol(Z)-β-Santalol DISCONTINUED(2Z)-5-(2,3-Dimethyltricyclo[2.2.1.02,6]hept-3-yl)-2-methyl-2-penten-1-ol(2Z)-2-Methyl-5-(2,3-dimethyltricyclo[2.2.1.02,6]heptane-3-yl)-2-pentene-1-ol(Z)-2-Methyl-5-[(1S,4R)-2-methyl-3-methylenebicyclo[2.2.1]heptan-2β-yl]-2-penten-1-ol
EINECS 201-027-2(-)-(z)-beta-santalol2-Methyl-5-(2-methyl-3-methylene-2-norbornyl)-2-penten-1-olSANTALOL, .BETA.-.BETA.-SANTALOL [MI](-)-.BETA.-SANTALOLCHEBI:10441FEMA 3006
데이터베이스 식별자
- CAS
77-42-9- PubChem CID
- 6857681
- DTXSID
DTXSID70892297- ChEMBL
CHEMBL3586094- ChEBI
CHEBI:10441- UNII
- 1JL7K2LW6L
- EC Number
- 201-027-2
- Nikkaji
- J152.192F
물성
구조 계산 물성
- XLogP
- 4
- 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
- 315
실험 및 물리화학적 성질
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C15 isoprenoids (sesquiterpenes) [PR0103]
CosmeticsCosmetics ingredient -> Flavor; Fragrance
FragrancesFragrance Ingredient (cis-beta Santalol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Boiling Point311.00 to 313.00 °C. @ 760.00 mm Hg
Melting Point< 25 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 25 °C · <25 °C
- 끓는 점
- 17 · bp17 177-178°
- 밀도
- 2525 · d2525 0.9717
- FEMA
- 3006 · 3006 | SANTALOL (ALPHA AND BETA )
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 68.4% (78 of 114) of all reports.
Warning
H317 (31.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 114 reports by companies from 3 notifications to the ECHA C&L Inventory.
Warning
유해성 정보
Regulatory Information
Chemical: 2-Penten-1-ol, 2-methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-, [1.alpha.,2.alpha.(Z),4.alpha.]-(-)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Penten-1-ol, 2-methyl-5-(1S,2R,4R)-2-methyl-3-methylenebicyclo2.2.1hept-2-yl-, (2Z)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Santalol and related substances: Human health tier II assessment
Hazard Classes and Categories
Skin Sens. 1B (31.6%)
Skin sensitisation - category 1B
안전 데이터
- tsca
- TSCA listed
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
Household ProductsCosmetics product ingredient: 5-(2,3-Dimethyl-tricyclo[2.2.1.02,6]-hept-3-yl)-2-methylpent-2-en-1-ol (alpha-Santalol) ((1S-(1a,2a(Z),4a))-2-Methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-ol; beta-Santalol; Santalol)
Use ClassificationFragrance Ingredients
General Manufacturing Information2-Penten-1-ol, 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl]-, (2Z)-: INACTIVE
응용 분야
용도(Z)-β-Santalol is a key component of sandalwood oil, which when purified, can be used to suppress lipopolysaccharide-stimulated cytokine/chemokine production in skin cells.
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