5-(3-Hydroxy-4-methoxyphenyl)pentanoic acid
Basic information
- CAS
18238-48-7- Standard SMILES
COc1ccc(CCCCC(=O)O)cc1O- InChIKey
AMHPDFLLJHZZSL-UHFFFAOYSA-N- Molecular formula
- C12H16O4
- Average molar mass
- 224.25 g/mol
- Monoisotopic mass
- 224.10485899
Names & identifiers
- Preferred name
- 5-(3-Hydroxy-4-methoxyphenyl)pentanoic acid
- IUPAC
- 5-(3-hydroxy-4-methoxyphenyl)pentanoic acid
- English name
- 5-(3-Hydroxy-4-methoxy-phenyl)-pentanoic acid
- Molecular formula
- C12H16O4
- Molecular weight
- 224.25
Names & synonyms
5-(3-hydroxy-4-methoxyphenyl)pentanoic acid18238-48-7NSC109969SCHEMBL7410835DTXSID40296586AMHPDFLLJHZZSL-UHFFFAOYSA-NMFCD00667668AKOS024325616NSC-1099695-(3-hydroxy-4-methoxy-phenyl)-pentanoic acidBenzenepentanoic acid, 3-hydroxy-4-methoxy-
Database identifiers
- CAS
18238-48-7- PubChem CID
- 269307
- DTXSID
DTXSID40296586- EC Number
- 114-030-8
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Boiling point
- 426.1 · 426.1±35.0 °C(Predicted)
- Density
- 1.187 · 1.187±0.06 g/cm3(Predicted)
- pka
- 4.74 · 4.74±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%)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
1 records
Compound notes
Loading…