3,3-Dimethyl-4-phenylbutanoic acid
Basic information
- CAS
13540-66-4- Standard SMILES
CC(C)(CC(=O)O)Cc1ccccc1- InChIKey
GNOFKHUWYJOONC-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Names & identifiers
- Preferred name
- 3,3-Dimethyl-4-phenylbutanoic acid
- IUPAC
- 3,3-dimethyl-4-phenylbutanoic acid
Names & synonyms
3,3-dimethyl-4-phenylbutanoic acid13540-66-4DTXSID10311735RefChem:270378DTXCID10262859845-762-23,3-dimethyl-4-phenyl-butanoic acidNSC245095starbld0022559SCHEMBL473504NAA54066AKOS017514765
Show more names
EBC-627337NSC-245095DS-004623EN300-1868485Z1251359785
Database identifiers
- CAS
13540-66-4- PubChem CID
- 316735
- DTXSID
DTXSID10311735- EC Number
- 845-762-2
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 190
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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.
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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