Butanoic acid, 2-ethyl-3-oxo-, methyl ester

HCID 103534

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Basic information

CAS: 51756-08-2
Standard SMILES: CCC(C(C)=O)C(=O)OC
InChIKey: YXLVLOWNJCOOAU-UHFFFAOYSA-N
Molecular formula: C7H12O3
Average molar mass: 144.17 g/mol
Monoisotopic mass: 144.07864424

Names & identifiers

Preferred name: Butanoic acid, 2-ethyl-3-oxo-, methyl ester
IUPAC: methyl 2-ethyl-3-oxobutanoate
English name: METHYL 2-ETHYLACETOACETATE
Molecular formula: C7H12O3
Molecular weight: 144.17

Names & synonyms

Methyl 2-ethylacetoacetateButanoic acid, 2-ethyl-3-oxo-, methyl esterEINECS 257-381-3Methyl 2-ethyl-3-oxobutyrateDTXSID00871398RefChem:122088DTXCID30819066257-381-3YXLVLOWNJCOOAU-UHFFFAOYSA-N51756-08-2Methyl 2-ethyl-3-oxobutanoateMFCD01632136

Show more names

methyl 2-ethylacetoacetatMethyl 2-ethylacetoacetate,97%2-ETHYLACETOACETIC METHYL ESTERMethyl-2-ethylacetoacetate, 98%+2-ETHYLACETOACETIC ACID METHYL ESTER2-ethyl-3-oxo-butanoicacimethylester2-Ethyl-3-oxobutyric acid methyl esterMethyl 2-ethylacetoacetate >=97.0% (GC)

2-Ethyl-3-oxobutanoic acid, methyl estermethyl-2-ethylacetoacetatemethyl acetylbutyratemethyl 2-acetylbutyratemethyl ethyl acetoacetateMethyl2-ethyl-3-oxobutanoateSCHEMBL222338methyl 2-ethyl-3-oxo-butyrate

Database identifiers

CAS: 51756-08-2
PubChem CID: 103534
DTXSID: DTXSID00871398
EC Number: 257-381-3
Nikkaji: J113.160E

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 10
Formal charge: 0
Complexity: 140

Physicochemical properties

Boiling point: 189 · 189-191 °C
Density: 1.01 g/mL · 1.010 g/mL at 20 °C (lit.)
refractive index: 20 · n20/D 1.423
Flash point: 189 · 189-191°C
pka: 12 · 12.00±0.46(Predicted)
BRN: 1754068 · 1754068
Cosmetics Ingredients Functions: PERFUMING
InChI: 1S/C7H12O3/c1-4-6(5(2)8)7(9)10-3/h6H,4H2,1-3H3
InChIKey: YXLVLOWNJCOOAU-UHFFFAOYSA-N
SMILES: CCC(C(C)=O)C(=O)OC
LogP: 1.063 · 1.063 (est)
EPA Substance Registry System: 2 · Methyl 2-ethylacetoacetate (51756-08-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
Storage Class: 10 · 10 - Combustible liquids