Basic information
- CAS
6892-80-4- Standard SMILES
CC1(C)CCC[C@@]2(C)CC[C@](C)(O)CC=C12- InChIKey
BXGVVQADPFXGHD-LSDHHAIUSA-N- Molecular formula
- C15H26O
- Average molar mass
- 222.37 g/mol
- Monoisotopic mass
- 222.19836545
Overview
Widdrol has been reported in Microbiota decussata, Juniperus horizontalis, and other organisms with data available.
Names & identifiers
- Preferred name
- Widdrol
- IUPAC
- (7S,9aS)-4,4,7,9a-tetramethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol
- English name
- widdrol
- Molecular formula
- C15H26O
- Molecular weight
- 222.37
Names & synonyms
Widdrol6892-80-4(7S,9aS)-4,4,7,9a-tetramethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-olDTXSID50988627(7S,9aS)-4,4,7,9a-tetramethyl-1,2,3,6,8,9-hexahydrobenzo(7)annulen-7-olRefChem:194843DTXCID401415763SCHEMBL6519819CHEMBL2253133(4aS,7S)-1,1,4a,7-tetramethyl-2,3,4,4a,5,6,7,8-octahydro-1H-benzo[7]annulen-7-olNS001205671,1,4a,7-Tetramethyl-2,3,4,4a,5,6,7,8-octahydro-1H-benzo[7]annulen-7-ol
Show more names
1H-Benzocyclohepten-7-ol, 2,3,4,4a,5,6,7,8-octahydro-1,1,4a,7-tetramethyl-, (4aS,7S)-
2,3,4,4a,5,6,7,8-octahydro-1,1,4a,7-tetramethyl-1H-benz[7]annulen-7-ol1H-Benzocyclohepten-7-ol, 2,3,4,4a,5,6,7,8-octahydro-1,1,4a,7-tetramethyl-, (4aS-cis)-
Database identifiers
- CAS
6892-80-4- PubChem CID
- 94334
- DTXSID
DTXSID50988627
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 315
Physicochemical properties
- Melting point
- 98 °C · 98 °C(Solv: ligroine (8032-32-4))
- Boiling point
- 124 · 124-129 °C(Press: 5 Torr)
- Density
- 0.96 · 0.96±0.1 g/cm3(Predicted)
- pka
- 14.98 · 14.98±0.60(Predicted)
- Cosmetics Ingredients Functions
- ANTIOXIDANTANTIMICROBIALHAIR CONDITIONINGHUMECTANTSKIN PROTECTING
- LogP
- 4.593 · 4.593 (est)
Chemistry & industry
Suppliers1 total
BOC Sciences[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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