Basic information
- CAS
28645-03-6- Standard SMILES
CC1CC(C(=O)O)C2CCCC12- InChIKey
ALROYFVGHBWREY-UHFFFAOYSA-N- Molecular formula
- C10H16O2
- Average molar mass
- 168.23 g/mol
- Monoisotopic mass
- 168.11502975
Names & identifiers
- Preferred name
- 3-Methyloctahydropentalene-1-carboxylic acid
- IUPAC
- 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid
Names & synonyms
28645-03-63-METHYLOCTAHYDROPENTALENE-1-CARBOXYLIC ACIDSCHEMBL3770084DTXSID20951308AKOS0062715003-methyloctahydro-1-pentalenecarboxylic acidOCTAHYDRO-3-METHYL-1-PENTALENE CARBOXYLIC ACID
Database identifiers
- CAS
28645-03-6- PubChem CID
- 34299
- DTXSID
DTXSID20951308- EC Number
- 149-961-9
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 200
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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