Butanedioic acid, 2-methyl-, 1,4-dimethyl ester

HCID 15350CAS 1604-11-1

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Basic information

Standard SMILES: COC(=O)CC(C)C(=O)OC
InChIKey: NFOQJNGQQXICBY-UHFFFAOYSA-N
Molecular formula: C7H12O4
Average molar mass: 160.17 g/mol
Monoisotopic mass: 160.07355886

Names & identifiers

Preferred name: Butanedioic acid, 2-methyl-, 1,4-dimethyl ester
IUPAC: dimethyl 2-methylbutanedioate
English name: DIMETHYL METHYLSUCCINATE
Molecular formula: C7H12O4
Molecular weight: 160.17

Names & synonyms

1604-11-1DIMETHYL METHYLSUCCINATEButanedioic acid, methyl-, dimethyl esterEINECS 216-506-1Butanedioic acid, 2-methyl-, 1,4-dimethyl esterAI3-28480DTXSID10870892RefChem:570893DTXCID30818574216-506-1Dimethyl 2-methylsuccinatedimethyl 2-methylbutanedioate

Show more names

)-2-methylsuccinateDimethyl pyrotartrateimethyl2-methylbutanedioateMethylsuccinic acid dimethylDimethyl methylsuccinate 98%2-Methylsuccinic acid dimethyl

1,4-dimethyl 2-methylbutanedioateMFCD000084492-Methyl-succinic acid dimethyl esterSuccinic acid, methyl-, dimethyl esterMethylsuccinic acid dimethyl ester2-Methylsuccinic Acid Dimethyl Esterdimethyl methyl succinatedimethyl 2-methyl-succinate

Database identifiers

CAS: 1604-11-1
PubChem CID: 15350
DTXSID: DTXSID10870892
EC Number: 216-506-1
Nikkaji: J569J

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 11
Formal charge: 0
Complexity: 153

Physicochemical properties

Boiling point: 196 °C · 196 °C (lit.)
Density: 1.076 g/mL · 1.076 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.42(lit.)
Flash point: 182 °F · 182 °F
storage temp.: Store at room temperature
form: liquid
color: Colourless
optical activity: 0.53 ° · 0.5300°(C=1g/100ml CHCL3)
InChI: 1S/C7H12O4/c1-5(7(9)11-3)4-6(8)10-2/h5H,4H2,1-3H3
InChIKey: NFOQJNGQQXICBY-UHFFFAOYSA-N
SMILES: COC(=O)CC(C)C(=O)OC
EPA Substance Registry System: Butanedioic acid, methyl-, dimethyl ester (1604-11-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
WGK Germany: 2 · 2
TSCA: TSCA listed
HS Code: 2917198090 · 2917198090
Storage Class: 10 · 10 - Combustible liquids