3-Methylbutyl 4-methoxybenzoate
Basic information
- CAS
27739-29-3- Standard SMILES
COc1ccc(C(=O)OCCC(C)C)cc1- InChIKey
FVMBSMBXEVMMGH-UHFFFAOYSA-N- Molecular formula
- C13H18O3
- Average molar mass
- 222.28 g/mol
- Monoisotopic mass
- 222.12559443
Overview
Isoamyl p-anisate is a methoxybenzoic acid.
Names & identifiers
- Preferred name
- 3-Methylbutyl 4-methoxybenzoate
- IUPAC
- 3-methylbutyl 4-methoxybenzoate
- English name
- isopentyl p-anisate
- Molecular formula
- C13H18O3
- Molecular weight
- 222.28
Names & synonyms
Isopentyl p-anisate3-methylbutyl 4-methoxybenzoateIsoamyl p-anisatep-Anisic acid, isopentyl ester27739-29-36TV0K78U1O4-Methoxybenzoic acid, 3-methylbutyl esterEINECS 248-633-3i-amyl-p-methoxybenzoateUNII-6TV0K78U1OIsopentyl 4-methoxybenzoate #SCHEMBL1989678
Show more names
isopentyl para-anisatep-Anisic acid 3-methylbutyl ester
DTXSID00950435CHEBI:196028ISOPENTYL ALCOHOL, P-ANISATEAKOS017171397NS00050906Benzoic acid, 4-methoxy-, 3-methylbutyl ester
Database identifiers
- CAS
27739-29-3- PubChem CID
- 119709
- DTXSID
DTXSID00950435- ChEBI
CHEBI:196028- UNII
- 6TV0K78U1O
- EC Number
- 248-633-3
- Nikkaji
- J250.583E
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- LogP
- 4.29 · 4.290 (est)
- FDA UNII
- 6 TV0K78U1O · 6TV0K78U1O
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
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Related reactions
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Compound notes
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