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Patchouli alcohol

CAT: 0926-FP09677-01Size: 0.1 gDry Ice: NoHazardous: No
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CAT#:0926-FP09677-01Size:0.1 g
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CAS Number
5986-55-0
Synonyms
Patchoulol; Patchouli camphor
MDL Number
MFCD00209526
Smiles
C[C@H]1CC[C@@]2 ([C@@]3 ([C@H]1C[C@H] (C2 (C) C) CC3) C) O
Molecular Formula
C15H26O
Molecular Weight
222.37 g/mol
Controlled
No

Chemical Information

Patchouli alcohol

Patchouli alcohol is 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,7S,8S-diastereoisomer). It is a sesquiterpenoid, a tertiary alcohol and a carbotricyclic compound.

CAS Number5986-55-0
PubChem CID10955174
IUPAC Name(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol
Molecular FormulaC15H26O
Molecular Weight222.37
XLogP4.1
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count16
Formal Charge0
Complexity321
SMILES
C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O
InChI
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-CUZKYEQNSA-N
Chemical Structure
2D Structure
2D structure of Patchouli alcohol
CAS: 5986-55-0
CID: 10955174
Formula: C15H26O
MW: 222.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight222.37
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass222.198365449
Monoisotopic Mass222.198365449
Topological Polar Surface Area20.2 Ų
Heavy Atom Count16
Formal Charge0
Complexity321
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
HY-N0207-01Patchouli alcohol

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