CAS 89-91-8 Acetic acid, 2,2-dimethoxy-, methyl ester (HCID 66647)

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Basic information

CAS: 89-91-8
Standard SMILES: COC(=O)C(OC)OC
InChIKey: NZTCVGHPDWAALP-UHFFFAOYSA-N
Molecular formula: C5H10O4
Average molar mass: 134.13 g/mol
Monoisotopic mass: 134.0579088

Names & identifiers

Preferred name: Acetic acid, 2,2-dimethoxy-, methyl ester
IUPAC: methyl 2,2-dimethoxyacetate
English name: Methyl dimethoxyacetate
Molecular formula: C5H10O4
Molecular weight: 134.13

Names & synonyms

Methyl dimethoxyacetateMethyl 2,2-dimethoxyacetate89-91-8Acetic acid, dimethoxy-, methyl esterDimethoxyacetic acid methyl esterGlyoxylic acid methyl ester dimethyl acetalAI3-52473EINECS 201-950-0Acetic acid, 2,2-dimethoxy-, methyl esterNSC 27791Glyoxylic acid, methyl ester, 2-(dimethyl acetal)DTXSID9058999

Show more names

Methyl dimethoxyacetDimethoxymethyl acetateRegadenoson Impurity 38Dimethyl MethoxyacetateMethyl DimethoxylacetateMethy1 2,2-dimethoxyacetateMethyl dimethoxyacetate 97%Methyl Dimethoxyacetate >

RefChem:552056DTXCID7048669Glyoxylic acid, methyl ester, 2-(dimethyl acetal) (8CI)201-950-0MFCD00008484BHW4XD9QGHUNII-BHW4XD9QGHMethyl dimethoxyacetate, 97%

Database identifiers

CAS: 89-91-8
PubChem CID: 66647
DTXSID: DTXSID9058999
UNII: BHW4XD9QGH
EC Number: 201-950-0
Nikkaji: J150.813J

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 44.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 87

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 67 °C/18 · 67 °C/18 mmHg (lit.)
Density: 1.096 g/mL · 1.096 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.405(lit.)
Flash point: 146 °F · 146 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Liquid
color: Clear colorless to very slightly yellow
Sensitive: Moisture Sensitive
BRN: 1757582 · 1757582
InChI: InChI=1S/C5H10O4/c1-7-4(6)5(8-2)9-3/h5H,1-3H3
InChIKey: NZTCVGHPDWAALP-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(OC)OC

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

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
tsca: TSCA listed
hs_code: 29189900
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H227
Precautionary statements: P210-P280-P403+P235-P501-P210e-P280a-P370+P378a-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationAcetic acid, 2,2-dimethoxy-, methyl ester: ACTIVE

Applications · 1 item

UsesMethyl dimethoxyacetate has been used:in Claisen acylation of active hydrogen compoundsin preparation of 3, 9-disubstituted 2,4,8,10-tetroxaspiro [5.5] undecaneas Lithium enolate precursor as acylating reagent for cycloalkanone enolates and amino alcohols