Basic information
- CAS
54808-90-1- Standard SMILES
CC1(C)CCC[C@]2(C)CC(=O)CC[C@@H]12- InChIKey
YZILXDJWJHJLAM-WCQYABFASA-N- Molecular formula
- C13H22O
- Average molar mass
- 194.31 g/mol
- Monoisotopic mass
- 194.16706532
Names & identifiers
- Preferred name
- (4aS,8aR)-5,5,8a-trimethyloctahydronaphthalen-2(1H)-one
- IUPAC
- (4aS,8aR)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
Names & synonyms
(4AS,8aR)-5,5,8a-trimethyloctahydronaphthalen-2(1H)-oneRefChem:403170611-199-454808-90-1SCHEMBL10825621DTXSID301200361(4aS,8aR)-Octahydro-5,5,8a-trimethyl-2(1H)-naphthalenone
Database identifiers
- CAS
54808-90-1- PubChem CID
- 10987151
- DTXSID
DTXSID301200361- EC Number
- 611-199-4
- Nikkaji
- J667.542E
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 254
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P318, P319, P321, P331, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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