Methyl 2-ethylbutyrate

HCID 69951CAS 816-11-5

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Basic information

Standard SMILES: CCC(CC)C(=O)OC
InChIKey: UNEAEGWIVFZPFI-UHFFFAOYSA-N
Molecular formula: C7H14O2
Average molar mass: 130.18 g/mol
Monoisotopic mass: 130.09937969

Names & identifiers

Preferred name: Methyl 2-ethylbutyrate
IUPAC: methyl 2-ethylbutanoate
English name: methyl 2-ethylbutyrate
Molecular formula: C7H14O2
Molecular weight: 130.18

Names & synonyms

Methyl 2-ethylbutanoateMethyl 2-ethylbutyrateButanoic acid, 2-ethyl-, methyl esterButyric acid, 2-ethyl-, methyl esterEINECS 212-428-7DTXSID402312152-Ethylbutyric acid, methyl esterNSC 509555RefChem:157331DTXCID40153706212-428-7UNEAEGWIVFZPFI-UHFFFAOYSA-N

Show more names

816-11-5Butanoic acid,2-ethyl-, methyl ester2-ethyl-butyric acid methyl esterMFCD00225587NSC-5095552-ethylbutyric acid methyl esterMethyl2-ethylbutanoateSCHEMBL184812

Database identifiers

CAS: 816-11-5
PubChem CID: 69951
DTXSID: DTXSID40231215
UNII: TN25L56YL2
EC Number: 212-428-7
Nikkaji: J144.103E

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 84.9

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Melting point: -71 °C · -71°C (estimate)
Boiling point: 140.89 °C · 140.89°C (estimate)
Density: 0.8795 · 0.8795
refractive index: 1.4067 · 1.4067
LogP: 2.158 · 2.158 (est)
FDA UNII: 25 L56YL2 · TN25L56YL2
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

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.