3-(3,5-Dimethylphenyl)-3-methylbutanoic acid
Basic information
- CAS
53987-64-7- Standard SMILES
Cc1cc(C)cc(C(C)(C)CC(=O)O)c1- InChIKey
XYQGTMYEDMIQGB-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- 3-(3,5-Dimethylphenyl)-3-methylbutanoic acid
- IUPAC
- 3-(3,5-dimethylphenyl)-3-methylbutanoic acid
- English name
- Benzenepropanoic acid, β,β,3,5-tetramethyl-
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28
Names & synonyms
3-(3,5-dimethylphenyl)-3-methylbutanoic acid53987-64-7SCHEMBL7823356AKOS022258472CS-0272912EN300-1857733doi:10.14272/XYQGTMYEDMIQGB-UHFFFAOYSA-N.13-(3,5-DIMETHYL-PHENYL)-3-METHYL-BUTYRIC ACIDBenzenepropanoic acid, β,β,3,5-tetramethyl-
Database identifiers
- CAS
53987-64-7- PubChem CID
- 4095508
- EC Number
- 149-968-7
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 223
Physicochemical properties
- Melting point
- 111 · 111-112 °C
- Boiling point
- 314.7 · 314.7±11.0 °C(Predicted)
- Density
- 1.032 · 1.032±0.06 g/cm3(Predicted)
- pka
- 4.75 · 4.75±0.10(Predicted)
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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