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

• ChemBase ID: 152236
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: COC(=O)C(CC#C)C(=O)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)CC#C
• InChI: InChI=1S/C8H10O4/c1-4-5-6(7(9)11-2)8(10)12-3/h1,6H,5H2,2-3H3
• InChIKey: PWQAXFWWMXTVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(prop-2-yn-1-yl)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(prop-2-yn-1-yl)propanedioate
• Synonyms: Dimethyl propargylmalonate; 炔丙基丙二酸二甲酯

Database IDs

• CAS Number: 95124-07-5
• MDL Number: MFCD00077856
• Beilstein Number: 3539408
• PubChem SID: 24887909; 162246381
• PubChem CID: 4620160

CALCULATED PROPERTIES

• Acid pKa: 15.686833
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5856397
• LogD (pH = 7.4): 0.5856397
• Log P: 0.5856397
• Molar Refractivity: 40.7641 cm^3
• Polarizability: 15.993817 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-95 °C/7 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.119 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.444

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (GC)
• Linear Formula: HC≡CCH2CH(COOCH3)2

DETAILS

Sigma Aldrich - 81840

Packaging
10, 50 mL in glass bottle