CAS 54256-51-8 Benzoic acid, 4-octyl-, methyl ester (HCID 104715)

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Basic information

CAS: 54256-51-8
Standard SMILES: CCCCCCCCc1ccc(C(=O)OC)cc1
InChIKey: NKSKNAWLKUQLNY-UHFFFAOYSA-N
Molecular formula: C16H24O2
Average molar mass: 248.36 g/mol
Monoisotopic mass: 248.17763

Names & identifiers

Preferred name: Benzoic acid, 4-octyl-, methyl ester
IUPAC: methyl 4-octylbenzoate
English name: 4-Octylbenzoic acid methyl ester
Molecular formula: C16H24O2
Molecular weight: 248.36

Names & synonyms

54256-51-8Methyl p-octylbenzoateBenzoic acid, 4-octyl-, methyl esterDTXSID2068929RefChem:566043DTXCID4041652methyl 4-octylbenzoate4-Octylbenzoic acid methyl esterMFCD06203813methyl4-octylbenzoateSCHEMBL4308585CHEMBL2252116

Show more names

4-octyl-benzoic acid methyl esterAKOS015958535AS-8697CS-0327028Q63398007

Database identifiers

CAS: 54256-51-8
PubChem CID: 104715
DTXSID: DTXSID2068929
ChEMBL: CHEMBL2252116
Nikkaji: J47.556D

Properties

Computed structural properties

XLogP: 6.4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 9
Heavy atoms: 18
Formal charge: 0
Complexity: 217

Physicochemical properties

Boiling point: 340.9 · 340.9±21.0 °C(Predicted)
Density: 0.958 · 0.958±0.06 g/cm3(Predicted)
EPA Substance Registry System: 4 · Benzoic acid, 4-octyl-, methyl ester (54256-51-8)
TSCA: TSCA listed
HS Code: 2916310090 · 2916310090