Basic information
- CAS
1818-06-0- Standard SMILES
CCCCOC(=O)c1ccc(C(=O)O)cc1- InChIKey
QLUQHFODHZKSDT-UHFFFAOYSA-N- Molecular formula
- C12H14O4
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.08920892
Names & identifiers
- Preferred name
- 1,4-Benzenedicarboxylic acid, 1-butyl ester
- IUPAC
- 4-butoxycarbonylbenzoic acid
- English name
- 1,4-Benzenedicarboxylic acid hydrogen 1-butyl ester
- Molecular formula
- C12H14O4
- Molecular weight
- 222.24
Names & synonyms
1818-06-01,4-Benzenedicarboxylic acid, monobutyl ester1,4-Benzenedicarboxylic acid, 1-butyl esterDTXSID00883754RefChem:416020DTXCID5010232464-(butoxycarbonyl)benzoic acid4-butoxycarbonylbenzoic acid1,4-Benzenedicarboxylic acid hydrogen 1-butyl esterSCHEMBL37477AKOS021984115Terephthalic acid mono-n-butyl ester
Database identifiers
- CAS
1818-06-0- PubChem CID
- 74557
- DTXSID
DTXSID00883754- Nikkaji
- J421.594J
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- EPA Substance Registry System
- 1 · 1,4-Benzenedicarboxylic acid, monobutyl ester (1818-06-0)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,4-Benzenedicarboxylic acid, 1-butyl ester: INACTIVE
Related reactions
3 records
Compound notes
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