1,3-dimethyl 2-(prop-2-en-1-yl)propanedioate

• ChemBase ID: 137009
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: COC(=O)C(CC=C)C(=O)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)CC=C
• InChI: InChI=1S/C8H12O4/c1-4-5-6(7(9)11-2)8(10)12-3/h4,6H,1,5H2,2-3H3
• InChIKey: VZNFVLWVVHHMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(prop-2-en-1-yl)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(prop-2-en-1-yl)propanedioate
• Synonyms: 1,3-dimethyl 2-(prop-2-en-1-yl)propanedioate; Dimethyl allylmalonate; Allylmalonic acid dimethyl ester; 烯丙基丙二酸二甲酯

Database IDs

• CAS Number: 40637-56-7
• EC Number: 255-017-8
• MDL Number: MFCD00014959
• Beilstein Number: 1772822
• PubChem SID: 24871252; 162231275
• PubChem CID: 574826

CALCULATED PROPERTIES

• Acid pKa: 16.304245
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0888065
• LogD (pH = 7.4): 1.0888065
• Log P: 1.0888065
• Molar Refractivity: 42.3466 cm^3
• Polarizability: 16.818705 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-80°C
• Boiling Point: 207 °C/771 mmHg(lit.); 207°C
• Flash Point: 199.4 °F; 93 °C; 95°C(203°F)
• Density: 1.071 g/mL at 25 °C(lit.); 1.074
• Refractive Index: 1.4350; n20/D 1.435(lit.)
• Hydrophobicity(logP): 1.172

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: H2C=CHCH2CH(CO2CH3)2

DETAILS

Sigma Aldrich - 476420

Packaging
5, 25 mL in glass bottle