[1R-(1α,4β,4aα,6β,8aα)]-Octahydro-4,8a,9,9-tetramethyl-1,6-methano-1(2H)-naphthol
Patchouli alcohol
Grundinformationen
- CAS
5986-55-0- Standard-SMILES
C[C@H]1CC[C@@]2(O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@H]1C3- InChIKey
GGHMUJBZYLPWFD-CUZKYEQNSA-N- Summenformel
- C15H26O
- Durchschnittliche Molmasse
- 222,37 g/mol
- Monoisotopische Masse
- 222,19836545
Namen und Bezeichner
- Bevorzugter Name
- Patchouli alcohol
- IUPAC
- (1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol
- Lokaler Name
- [1R-(1α,4β,4aα,6β,8aα)]-Octahydro-4,8a,9,9-tetramethyl-1,6-methano-1(2H)-naphthol
- Englischer Name
- Patchouli alcohol
- Summenformel
- C15H26O
- Molmasse
- 222.37
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
5986-55-0- PubChem CID
- 10955174
- DTXSID
DTXSID9052266- ChEMBL
CHEMBL4588682- ChEBI
CHEBI:7940- UNII
- HHH8CPR1M2
- EC Number
- 227-807-2
- Nikkaji
- J53.025E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,1
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 321
Experimentelle und physikochemische Eigenschaften
Physical DescriptionLiquid
Physikochemische Eigenschaften
- Schmelzpunkt
- 56 °; · 56°; mp (racemate) 39-40° (Danishevsky, Dumas); mp 46-47° (Mirrington, Schmalzl)
- Siedepunkt
- 8 · bp8 140°
- Dichte
- 420 · d420 1.0284
- Dampfdruck
- 0.14 Pa · 0.14Pa at 24℃
- Brechungsindex
- 65 · nD65 1.5029
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform (Sparingly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 15.23 · 15.23±0.70(Predicted)
- Farbe
- White to Off-White
- Geruch (Odor)
- 100 % · at 100.00 %. patchouli earthy camphor powdery
- Geruchsart
- woody
- Wasserlöslichkeit
- 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)
- Major Application
- food and beverages
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- 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 chemische Informationen
- Patchouli alcohol(5986-55-0)
- EPA chemische Informationen
- 1 · 1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1R,4S,4aS,6R,8aS)- (5986-55-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
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%)
Regulatorische Informationen
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
Sicherheitsdaten
- wgk
- WGK 3
- tsca
- TSCA listed
- hs_code
- 29061990
- safety_code
- 24/25
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
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
Anwendungen
VerwendenPatchouli Alcohol is a sesquiterpene extract which has been tested against insects and fungus, it is an antibacterial or insecticidal agent.
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Anbieter104 Anbieter
北京华美互利生物化工010-56205725 · [email protected]
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Ergänzende Hinweise
DefinitionChEBI: 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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