Butanedioic acid, phenylmethyl propyl ester
Basic information
- CAS
119450-12-3- Standard SMILES
CCCOC(=O)CCC(=O)OCc1ccccc1- InChIKey
LQITZYVBKYLNJM-UHFFFAOYSA-N- Molecular formula
- C14H18O4
- Average molar mass
- 250.29 g/mol
- Monoisotopic mass
- 250.12050905
Names & identifiers
- Preferred name
- Butanedioic acid, phenylmethyl propyl ester
- IUPAC
- 4-O-benzyl 1-O-propyl butanedioate
Names & synonyms
Butanedioic acid, phenylmethyl propyl ester119450-12-3Propyl benzyl succinateBenzyl propyl butanedioate1-Benzyl 4-propyl succinate1-Benzyl 4-propyl succinate #DTXSID70335992LQITZYVBKYLNJM-UHFFFAOYSA-N
Database identifiers
- CAS
119450-12-3- PubChem CID
- 528268
- DTXSID
DTXSID70335992
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 257
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Compound notes
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