기본 정보
- CAS
5986-55-0- 표준 SMILES
C[C@H]1CC[C@@]2(O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@H]1C3- InChIKey
GGHMUJBZYLPWFD-CUZKYEQNSA-N- 분자식
- C15H26O
- 평균 분자량
- 222.37 g/mol
- 단동위원소 질량
- 222.19836545
이름 및 식별자
- 우선 이름
- Patchouli alcohol
- IUPAC
- (1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol
- 영어명
- Patchouli alcohol
- 분자식
- C15H26O
- 분자량
- 222.37
이름 및 동의어
Patchouli alcohol5986-55-0patchouli camphor(-)-patchouli alcohol(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-olHHH8CPR1M21,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1R,4S,4aS,6R,8aS)-CHEBI:7940(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo(5.3.1.03,8)undecan-3-olRefChem:858730(1R,4S,4aS,6R,8aS)-4,8a,9,9-tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol;patchoulol227-807-2
이름 더 보기
1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, [1R-(1α,4,4aα ,6,8aα)]-C09705Baiqiu Li ChunPatchouli alcohol-RM
PatchoulolPatchoulic alcoholpatchoulanol(-)-patchoulol(1r,4s,4as,6r,8as)-octahydro-4,8a,9,9-tetramethyl-1,6-methanonaphthalen-1(2h)-olMFCD14702367solid(1R,4S,4aS,6R,8aS)-4,8a,9,9-tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol
데이터베이스 식별자
- CAS
5986-55-0- PubChem CID
- 10955174
- DTXSID
DTXSID9052266- ChEMBL
CHEMBL4588682- ChEBI
CHEBI:7940- UNII
- HHH8CPR1M2
- EC Number
- 227-807-2
- Nikkaji
- J53.025E
물성
구조 계산 물성
- XLogP
- 4.1
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 321
실험 및 물리화학적 성질
Physical DescriptionLiquid
물리화학적 성질
- 녹는점
- 56 °; · 56°; mp (racemate) 39-40° (Danishevsky, Dumas); mp 46-47° (Mirrington, Schmalzl)
- 끓는 점
- 8 · bp8 140°
- 밀도
- 420 · d420 1.0284
- 증기압
- 0.14 Pa · 0.14Pa at 24℃
- 굴절률
- 65 · nD65 1.5029
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 15.23 · 15.23±0.70(Predicted)
- 색상
- 흰색에서 황백색까지
- 냄새
- 100 %에서 · 100.00%에서. 파출리 흙같은 장뇌 가루
- 냄새 유형
- 우디
- 수용성
- 41.8 mg/L · 41.8mg/L at 24℃
- Henry's Law Constant
- 1.3 · 1.3×101 mol/(m3Pa) at 25℃, Dupeux et al. (2022)
- 주요 응용
- 음식 및 음료
- 화장품 원료 기능
- 향수
- InChI
- 1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11,12,14-,15/m0/s1
- InChIKey
- GGHMUJBZYLPWFD-DUNKBJDJSA-N
- SMILES
- CC1(C)[C@@H]2CC[C@]3(C)[C@@]1(O)CC[C@H](C)[C@@H]3C2
- LogP
- 5.5 at · 5.5 at 25℃
- NIST
- Patchouli alcohol(5986-55-0)
- EPA
- 1 · 1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1R,4S,4aS,6R,8aS)- (5986-55-0)
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 88.7% (227 of 256) of all reports.
H411 (11.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 256 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 227 of 256 reports by companies.；There are 2 notifications provided by 29 of 256 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: 1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1.alpha.,4.beta.,4a.alpha.,6.beta.,8a.alpha.)-
1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1R,4S,4aS,6R,8aS)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1R,4S,4aS,6R,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: 26-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21992
1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1R,4S,4aS,6R,8aS)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAquatic Chronic 2 (11.3%)
규제 정보
Regulatory Information
Chemical: 1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1.alpha.,4.beta.,4a.alpha.,6.beta.,8a.alpha.)-
1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1R,4S,4aS,6R,8aS)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1R,4S,4aS,6R,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: 26-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21992
1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1R,4S,4aS,6R,8aS)-: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- WGK 3
- tsca
- TSCA listed
- HS 번호
- 29061990
- safety_code
- 24/25
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
U.S. Production2023: 114,339 lb；2022: 140,229 lb；2021: 155,950 lb；2020: 110,587 lb
Consumer UsesFragrance
Industry UsesFragrance
Use ClassificationFragrance Ingredients
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1R,4S,4aS,6R,8aS)-: ACTIVE
응용 분야
용도Patchouli Alcohol is a sesquiterpene extract which has been tested against insects and fungus, it is an antibacterial or insecticidal agent.
상·하류 제품 정보
하류 제품
공급사104 곳
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추가 설명
정의ChEBI: A carbotricyclic compound and sesquiterpenoid tertiary alcohol that is tricyclo[5.3.1.03,8]undecan-3-ol which is substituted at positions 2, 2, 6 and 8 by methyl groups (the 1R,3R,6S,7 stereo>S,8S-diastereoisomer).
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