Methyl 3-hydroxy-3-methylbutanoate

HCID 521979

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Substructure search Find similar structures

Basic information

CAS: 6149-45-7
Standard SMILES: COC(=O)CC(C)(C)O
InChIKey: JNURPEZKOSMRMZ-UHFFFAOYSA-N
Molecular formula: C6H12O3
Average molar mass: 132.16 g/mol
Monoisotopic mass: 132.07864424

Overview

Methyl 3-hydroxy-3-methylbutanoate has been reported in Juglans nigra with data available.

Names & identifiers

Preferred name: Methyl 3-hydroxy-3-methylbutanoate
IUPAC: methyl 3-hydroxy-3-methylbutanoate
English name: 3-Hydroxy-3-methylbutanoic acid methyl ester
Molecular formula: C6H12O3
Molecular weight: 132.16

Names & synonyms

Methyl 3-hydroxy-3-methylbutanoate6149-45-7Butanoic acid, 3-hydroxy-3-methyl-, methyl esterButyric acid, 3-hydroxy-3-methyl-, methyl esterDTXSID10334808Methyl 3-methyl 3-hydroxybutanoate(CH3)2C(OH)CH2C(O)OCH3.beta.-Hydroxyisovaleric acid, methyl esterRefChem:157481DTXCID20285897beta-Hydroxyisovaleric acid, methyl ester837-668-5

Show more names

methyl β-hydroxy-β-methylbutyrate

JNURPEZKOSMRMZ-UHFFFAOYSA-Nmethyl 3-hydroxy-3-methylbutyrate3-Hydroxy-3-methylbutanoic acid methyl esterMFCD29054934methyl beta-hydroxy-beta-methylbutyratemethyl beta-hydroxyisovalerateSCHEMBL5856044-Bromo-2,18-diaminopyridine

Database identifiers

CAS: 6149-45-7
PubChem CID: 521979
DTXSID: DTXSID10334808
EC Number: 837-668-5
Nikkaji: J127.891F

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 107

Physicochemical properties

Boiling point: 70 · 70-71 °C(Press: 10 Torr)
Density: 1.027 · 1.027±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 14.02 · 14.02±0.29(Predicted)
Appearance: Colorless to light yellow Liquid
LogP: -0.001 · -0.001 (est)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H315-H319-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P210-P280-P370+P378-P403+P235-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, 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.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H227-H315-H319-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P210-P280-P370+P378-P403+P235-P501