Benzoic acid, 4-ethyl-, methyl ester

HCID 23827

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Basic information

CAS: 7364-20-7
Standard SMILES: CCc1ccc(C(=O)OC)cc1
InChIKey: CAABRJFUDNBRJZ-UHFFFAOYSA-N
Molecular formula: C10H12O2
Average molar mass: 164.2 g/mol
Monoisotopic mass: 164.08372962

Names & identifiers

Preferred name: Benzoic acid, 4-ethyl-, methyl ester
IUPAC: methyl 4-ethylbenzoate
English name: Methyl 4-ethylbenzoate
Molecular formula: C10H12O2
Molecular weight: 164.2

Names & synonyms

Methyl 4-ethylbenzoate7364-20-7Benzoic acid, 4-ethyl-, methyl ester4-Ethylbenzoic acid, methyl esterDTXSID00223858RefChem:118457DTXCID30146349CAABRJFUDNBRJZ-UHFFFAOYSA-N4-ethylbenzoic acid methyl esterBenzoic acid, 4-ethyl-,methyl esterMFCD00221477METHYL-4-ETHYLBENZOATE

Show more names

RARECHEM AL BF 05414-ethyl methyl benzoateMethyl4-ethylbenzoate98%Methyl 4-ethylbenzoate 98%Methyl 4-ethylbenzoate , Methyl 4-ethylbenzoate

methyl p-ethyl benzoateMethyl 4-ethylbenzoate #METHYL P-ETHYLBENZOATESCHEMBL131710SCHEMBL131711orb2939747SCHEMBL5146181SCHEMBL21268432

Database identifiers

CAS: 7364-20-7
PubChem CID: 23827
DTXSID: DTXSID00223858
Nikkaji: J526.209G

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 146

Experimental & physicochemical properties

Kovats Retention Index1325.8

Physicochemical properties

Boiling point: 105 · 105-107/15mm
Density: 1.039 g/cm3 · 1.039 g/cm3(Temp: 25 °C)
refractive index: 1.513 · 1.513
storage temp.: Sealed in dry,Room Temperature
form: liquid
color: Clear / oil
LogP: 3.19 · 3.190 (est)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
Hazard Note: Irritant
HS Code: 2916399090 · 2916399090