CAS 58653-97-7 Methyl 2-methylglycidate (HCID 3525005)

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Basic information

CAS: 58653-97-7
Standard SMILES: COC(=O)C1(C)CO1
InChIKey: OSYXXQUUGMLSGE-UHFFFAOYSA-N
Molecular formula: C5H8O3
Average molar mass: 116.11 g/mol
Monoisotopic mass: 116.04734412

Names & identifiers

Preferred name: Methyl 2-methylglycidate
IUPAC: methyl 2-methyloxirane-2-carboxylate
English name: Methyl 2-methylglycidate
Molecular formula: C5H8O3
Molecular weight: 116.12

Names & synonyms

Methyl 2-methylglycidateRefChem:814547627-566-7methyl 2-methyloxirane-2-carboxylate58653-97-7MFCD00198125METHYL2-METHYLGLYCIDATEOxiranecarboxylic acid, 2-methyl-, methyl ester2-Methyoxirane-2-carboxylic acid, methyl ester2-Oxiranecarboxylic acid, 2-methyl-, methyl esterMethyl 2-methylglycidyl esterSCHEMBL757258

Show more names

Methyl 2-methyloxirane-2-carboxylate , Methyl 2-methylglycidate

Methyl 2-Methylglycidate 99%CHEMBL421296Methyl 2-methylglycidate, 99%DTXSID80393306methyl 2-methyl-2-oxiranecarboxylateZB1088AKOS015906009CS-16849

Database identifiers

CAS: 58653-97-7
PubChem CID: 3525005
DTXSID: DTXSID80393306
ChEMBL: CHEMBL421296
EC Number: 627-566-7
Nikkaji: J801.479E

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 38.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 121

Physicochemical properties

Boiling point: 62 · 62-65 °C/32 mmHg (lit.)
Density: 1.097 g/mL · 1.097 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.418(lit.)
Flash point: 130 °F · 130 °F
storage temp.: -20 °C · Storage temp. -20°C
Appearance: Colorless to light yellow Liquid
InChI: 1S/C5H8O3/c1-5(3-8-5)4(6)7-2/h3H2,1-2H3
InChIKey: OSYXXQUUGMLSGE-UHFFFAOYSA-N
SMILES: COC(=O)C1(C)CO1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 210 · P210-P302+P352-P305+P351+P338
target organs

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)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3272 3/PG 3
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
safety_code: 16-26-36
Storage Class: 3 - Flammable liquids
target organs: Respiratory system
Hazard statements: H226-H315-H319-H335
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesMethyl 2-methylglycidate may be used in the synthesis of:2-methyl-2-hydroxy-1-propanol2,3-dihydroxy-2-methyl propionic acidmethyl 2-hydroxy-3-((4-methoxyphenyl)sulfonyl)-2-methylpropanoate

General DescriptionMethyl 2-methylglycidate (methyl 2-methyloxirane-2-carboxylate) is an ester derived epoxide. It is reported to be formed by the reaction of methyl pyruvate with diazomethane. It is formed as an intermediate in the synthesis of 1,2,4-oxadiazole derivatives.