chempirical

Dimethyl acetylenedicarboxylate

C6H6O4CAS 762-42-5142.11 g/mol

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Properties

Molecular formula
C6H6O4
Molar mass
142.11 g/mol
Exact mass
142.0266 Da
Melting point
50–53 °C
Boiling point
83 °C (at 5 Torr)
logP
-0.66Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
0

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 57 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, P501

Identifiers

CAS number
762-42-5
SMILES
COC(=O)C#CC(=O)OC
InChIKey
VHILMKFSCRWWIJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3

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Names and synonyms

17 names · show all
  • 2-Butynedioic acid, 1,4-dimethyl ester
  • Acetylenedicarboxylic acid, dimethyl ester
  • 2-Butynedioic acid, dimethyl ester
  • Dimethyl butynedioate
  • Dimethyl 2-butynedioate
  • Dimethyl 1,2-acetylenedicarboxylate
  • 1,2-Bis(methoxycarbonyl)acetylene
  • Bis(carbomethoxy)acetylene
  • Dimethyl butyne-1,4-dioate
  • Dimethyl ethynedicarboxylate
  • 1,2-Bis(methoxycarbonyl)ethyne
  • Butynedioic acid dimethyl ester
  • Di(carbomethoxy)acetylene
  • Bis(methoxycarbonyl)acetylene
  • NSC 101119
  • NSC 14912
  • 1,4-Dimethyl but-2-ynedioate

Reactions

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 762-42-5. Each row opens the sheet with its composition and PDF.

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Work with Dimethyl acetylenedicarboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 2-butynoate23326-27-470 % similar Methyl 4-hydroxybut-2-ynoate31555-05-258 % similar Methyl cyanoformate17640-15-257 % similar Methyl propiolate922-67-857 % similar Phenylpropynoic acid methyl ester4891-38-752 % similar Methyl 2-octynoate111-12-650 % similar Methyl 2-nonynoate111-80-848 % similar Diethyl acetylenedicarboxylate762-21-043 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Cis,cis-Muconic acid1119-72-8 Muconic acid3588-17-8 Kojic acid501-30-4 3,4-Dimethoxy-3-cyclobutene-1,2-dione5222-73-1 5-(Hydroxymethyl)-2-furancarboxylic acid6338-41-6

Elsewhere

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