1,5-dimethyl (2E)-pent-2-enedioate

• ChemBase ID: 123423
• Molecular Formular: C7H10O4
• Molecular Mass: 158.1519
• Monoisotopic Mass: 158.0579088
• SMILES: C(=O)(/C=C/CC(=O)OC)OC
• Canonical SMILES: COC(=O)C/C=C/C(=O)OC
• InChI: InChI=1S/C7H10O4/c1-10-6(8)4-3-5-7(9)11-2/h3-4H,5H2,1-2H3/b4-3+
• InChIKey: SKCGFFOFYXLNCG-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl (2E)-pent-2-enedioate; 1,5-dimethyl pent-2-enedioate
• IUPAC Traditional name: 1,5-dimethyl (2E)-pent-2-enedioate; 1,5-dimethyl pent-2-enedioate
• Synonyms: 1,5-dimethyl pent-2-enedioate; (E)-dimethyl pent-2-enedioate; Dimethyl 2-pentenoate; Dimethyl glutaconate; 二甲基 2-戊烯酸酯; 戊烯二酸二甲酯

Database IDs

• CAS Number: 5164-76-1
• MDL Number: MFCD00066240
• Beilstein Number: 1724169
• PubChem SID: 162217776; 24872849
• PubChem CID: 5271579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.56903064
• LogD (pH = 7.4): 0.56903064
• Log P: 0.56903064
• Molar Refractivity: 38.7695 cm^3
• Polarizability: 14.996215 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F
• Density: 1.124 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.452
• Hydrophobicity(logP): 0.951

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%
• Linear Formula: CH3OOCCH2CH=CHCOOCH3

DETAILS

Sigma Aldrich - 49362

Components
composition: ~83% trans + ~17% cis
Packaging
100 mL in glass bottle