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기본 정보
- CAS
515-03-7- 표준 SMILES
C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O- InChIKey
XVULBTBTFGYVRC-HHUCQEJWSA-N- 분자식
- C20H36O2
- 평균 분자량
- 308.5 g/mol
- 단동위원소 질량
- 308.27153039
이름 및 식별자
- 우선 이름
- Sclareol
- IUPAC
- (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
- 현지명
- 스클라레올
- 영어명
- Sclareol
- 분자식
- C20H36O2
- 분자량
- 308.51
이름 및 동의어
Sclareol515-03-7labd-14-ene-8,13-diolDTXSID0047111(13R)-Labd-14-ene-8,13-diol(-)-SCLAREOLB607NP0Q8YLabd-14-ene-8,13-diol, (13R)-CHEBI:9053DTXCID8027111FEMA NO. 4502(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
이름 더 보기
스클라레올스클라리올SCIADONIC ACIDNatural sclareol1-Naphthalenepropanol, α-ethenyldecahydro-2-hydroxy-α,2,5,5,8a-pentamethyl-, (αR,1R,2R,4aS,8aS)-SCAREOLAids046592SCLAREOL(P)Aids-046592SCLAREOL(RG)
1-Naphthalenepropanol, alpha-ethenyldecahydro-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (alphaR,1R,2R,4aS,8aS)-labd-14-ene-8alpha, 13beta-diol(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol labd-14-ene-8,13-diol(1R,2R,4aS,8aS)-1-((3R)-3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol labd-14-ene-8,13-diol(1R,2R,4aS,8aS)-1-((3R)-3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-olRefChem:49009208-194-0(1R,2R,4aS,8aS)-1-((R)-3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol
데이터베이스 식별자
- CAS
515-03-7- PubChem CID
- 163263
- DTXSID
DTXSID0047111- ChEMBL
CHEMBL294740- ChEBI
CHEBI:9053- UNII
- B607NP0Q8Y
- EC Number
- 208-194-0
- Nikkaji
- J13.989K
물성
구조 계산 물성보충 중
- XLogP
- 4.9
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 429
실험 및 물리화학적 성질
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Physical Description
Large Crystals
Solid; Bitter herbaceous hay-like aroma
Collision Cross Section189.2 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0047111]；178.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0047111]
물리화학적 성질
- 녹는점
- 95 · 95-100 °C (lit.)
- 끓는 점
- 218 · 218-220 °C/19 mmHg (lit.)
- 밀도
- 0.954 · 0.954±0.06 g/cm3(Predicted)
- FEMA
- 4502 · 4502 | (-)-SCLAREOL
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로르포름, 아세트산에틸(약간)에 용해됨
- 산도 계수 (pKa)
- 14.49 · 14.49±0.29(Predicted)
- 물리적 상태
- Solid
- 색상
- 흰색에서 황백색까지
- 냄새
- 100 %에서 · 100.00%에서. 스위트 발삼 클라리 앰버 우디 위디
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 99.2% (131 of 132) of all reports.
Not Classified；Reported as not meeting GHS hazard criteria by 131 of 132 companies (only 0.8% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 132 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 131 of 132 reports by companies.；There is 1 notification provided by 1 of 132 reports by companies with hazard statement code(s).；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
Chemical: 1-Naphthalenepropanol, .alpha.-ethenyldecahydro-2-hydroxy-.alpha.,2,5,5,8a-pentamethyl-, [1R-[1.alpha.(R*),2.beta.,4a.beta.,8a.alpha.]]-
Hazard Traits - Bioaccumulation; Environmental Persistence; Fragrance Allergen；Authoritative List - Annex III of the EU Cosmetics Regulation No. 1223/2009 - Fragrance Allergens; Canada PBiTs；Report - if present in a rinse-off cosmetic product at a concentration at or above 0.01 percent (100 parts per million) or in a leave-on cosmetic product at a concentration at or above 0.001 percent (10 parts per million)；Report - if used as a fragrance or flavor ingredient
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1-Naphthalenepropanol, .alpha.-ethenyldecahydro-2-hydroxy-.alpha.,2,5,5,8a-pentamethyl-, (.alpha.R,1R,2R,4aS,8aS)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Naphthalenepropanol, .alpha.-ethenyldecahydro-2-hydroxy-.alpha.,2,5,5,8a-pentamethyl-, (.alpha.R,1R,2R,4aS,8aS)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 04-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21269
화학 및 산업
용도 및 제조
U.S. Production2023: 293,265 lb；2022: 550,000 - <1,000,000 lb；2021: 250,000 - <550,000 lb；2020: 250,000 - <550,000 lb
Consumer UsesIntermediate
Industry UsesIntermediate
IFRA Fragrance Standards
Sclareol
Labd-14-ene-8,13-diol; 1-Naphthalenepropanol,decahydro-alpha-ethenyl-2-hydroxy- alpha,2,5,5,8apentamethyl-, (1R-(1-alpha(R*),2-beta,4a-beta,8a-alpha))-
IFRA_STD_183.pdf
39
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Specification: This material should be used only if it meets the criteria stated in the Standard
Household Products
Cosmetics product ingredient: 1-Naphthalenepropanol, a-ethenyldecahydro- 2-hydroxy-a,2,5,5,8a-pentamethyl-, [1R-[1a(R),2ß,4aß,8aa]]- (Sclareol; [1R-(1alpha)]-alpha-Ethenyldecahydro-2-hydroxy-a,2,5,5,8a-pentamethyl-1-naphthalenepropanol)；Sclareol is a fragrance allergen. Fragrance allergens are hazardous only to individuals who suffer from fragrance allergies. The Cosmetic Fragrance and Flavor Ingredient Right to Know Act of 2020 requires fragrance allergens included in Annex III of the EU Cosmetics Regulation No. 1223/2009 be reported to the California Department of Public Health. Fragrance allergens are only required to be reported if present in a rinse-off cosmetic product at a concentration at or above 0.01 percent (100 parts per million) or in a leave-on cosmetic product at a concentration at or above 0.001 percent (10 parts per million).；Reason for Listing: Listed as Persistent, Bioaccumulative, and Inherently Toxic to the environment by the Canadian Environmental Protection Act Environmental Registry Domestic Substances List.；Potential Health Impacts: Bioaccumulation, Environmental Persistence, and Undefined Toxicity；For more information, you can visit the fragrance allergens webpage on the California Safe Cosmetics Program website:；https://www.cdph.ca.gov/Programs/CCDPHP/DEODC/OHB/CSCP/Pages/FragranceAllergens.aspx；Product count: 227
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
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7건
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