Dimethyl acetylenedicarboxylate (HCID 12980)

Names & identifiers

Preferred name: Dimethyl acetylenedicarboxylate
IUPAC: dimethyl but-2-ynedioate
English name: Dimethyl acetylenedicarboxylate
Molecular formula: C6H6O4
Molecular weight: 142.11

Names & synonyms

Dimethyl acetylenedicarboxylate762-42-52-Butynedioic acid, dimethyl esterDimethyl 2-butynedioateBis(methoxycarbonyl)acetyleneDi(carbomethoxy)acetylene1,2-Bis(methoxycarbonyl)acetyleneAcetylenedicarboxylic acid dimethyl esterDimethyl ethynedicarboxylateAcetylenedicarboxylic acid, dimethyl ester1,2-Bis(methoxycarbonyl)ethyne7HZA2PL15F

Show more names

DMADACETYLENEDICARBOXYLATEDimethyl acetylenediDimethyl butynedioateDimethyl But-2-yne-1,4-dioateBut-2-ynedioic acid dimethyl esterenedicarboxyL4-Diethyl-pyrrolDimethyl butyrate

2-Butynedioic acid, 1,4-dimethyl esterNSC-14912NSC-101119DTXSID0061088RefChem:552497DTXCID7047857212-098-4dimethyl but-2-ynedioate

Database identifiers

CAS: 762-42-5
PubChem CID: 12980
DTXSID: DTXSID0061088
ChEMBL: CHEMBL3248452
UNII: 7HZA2PL15F
EC Number: 212-098-4
Nikkaji: J26.302H

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 184

Physicochemical properties

Melting point: -18 °C · -18 °C
Boiling point: 95 · 95-98 °C/19 mmHg (lit.)
Density: 1.156 g/mL · 1.156 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.447(lit.)
Flash point: 187 °F · 187 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Liquid
color: Colorless to pale yellow
Water Solubility: Soluble in most organic solvents. Insoluble in water.
Sensitive: Light Sensitive
BRN: 607063 · 607063
InChI: 1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3
InChIKey: VHILMKFSCRWWIJ-UHFFFAOYSA-N
SMILES: COC(=O)C#CC(=O)OC
CAS DataBase Reference: 762 · 762-42-5(CAS DataBase Reference)
FDA UNII: 7 HZA2PL15F · 7HZA2PL15F
NIST Chemistry Reference: 2 · 2-Butynedioic acid, dimethyl ester(762-42-5)
EPA Substance Registry System: 2 · 2-Butynedioic acid, dimethyl ester (762-42-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H314
Precautionary statements: 270 · P270-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 34 · 34-22
Safety Statements: 23 · 23-26-27-36/37/39-45
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 3 · 3
RTECS: 175000 · ES0175000
F: 8 · 8-19
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29171990 · 29171990
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
REACH Registrations: Active
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

Safety data

F: 8-19
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: ES0175000
ridadr: UN 3265 8/PG 2
hs_code: 29171990
risk_code: 34-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C
safety_code: 23-26-27-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H302-H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
Precautionary statements: P270-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338