1,5-dimethyl (2E)-3-methylpent-2-enedioate

• ChemBase ID: 138307
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C/C(=C\C(=O)OC)/CC(=O)OC
• Canonical SMILES: COC(=O)C/C(=C/C(=O)OC)/C
• InChI: InChI=1S/C8H12O4/c1-6(4-7(9)11-2)5-8(10)12-3/h4H,5H2,1-3H3/b6-4+
• InChIKey: GBQBEQOEGMZCOH-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl (2E)-3-methylpent-2-enedioate
• IUPAC Traditional name: 1,5-dimethyl (2E)-3-methylpent-2-enedioate
• Synonyms: Dimethyl 3-methylglutaconate, mixture of cis and trans; 3-甲基戊烯二酸二甲酯（顺反异构体混合物）

Database IDs

• CAS Number: 52313-87-8
• EC Number: 257-839-2
• MDL Number: MFCD00008463
• PubChem SID: 24851230; 162232563
• PubChem CID: 5372585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8123919
• LogD (pH = 7.4): 0.8123919
• Log P: 0.8123919
• Molar Refractivity: 43.0515 cm^3
• Polarizability: 16.818705 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-110 °C/12 mmHg(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 1.095 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.456(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Linear Formula: CH3O2CCH2C(CH3)=CHCO2CH3