Basic information
- CAS
7192-39-4- Standard SMILES
C=CCOc1c(C)cc(C(=O)O)cc1C- InChIKey
BJPBXFYIWSDQPA-UHFFFAOYSA-N- Molecular formula
- C12H14O3
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.0942943
Names & identifiers
- Preferred name
- Benzoic acid, 4-(allyloxy)-3,5-dimethyl-
- IUPAC
- 3,5-dimethyl-4-prop-2-enoxybenzoic acid
- English name
- Benzoic acid, 4-(allyloxy)-3,5-dimethyl-
- Molecular formula
- C12H14O3
- Molecular weight
- 206.24
Names & synonyms
4-Allyloxy-3,5-dimethylbenzoic acidBRN 2694212BENZOIC ACID, 4-(ALLYLOXY)-3,5-DIMETHYL-7192-39-4DTXSID002221844-10-00-00681 (Beilstein Handbook Reference)RefChem:327473DTXCID001446754-(Allyloxy)-3,5-dimethylbenzoic acidSCHEMBL262782BJPBXFYIWSDQPA-UHFFFAOYSA-N4-allyloxy-3,5-dimethyl-benzoic acid
Show more names
Benzoic acid, 3,5-dimethyl-4-(2-propen-1-yloxy)-
DB-3400143,5-Dimethyl-4-[(prop-2-en-1-yl)oxy]benzoic acid
Database identifiers
- CAS
7192-39-4- PubChem CID
- 23581
- DTXSID
DTXSID00222184- Nikkaji
- J73.810G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 225
Physicochemical properties
- Melting point
- 150 °C · 150 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- Boiling point
- 331.3 · 331.3±37.0 °C(Predicted)
- Density
- 1.105 · 1.105±0.06 g/cm3(Predicted)
- pka
- 4.59 · 4.59±0.10(Predicted)
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
5 records
Compound notes
Loading…