(2E)-hepta-2,6-dienoic acid

• ChemBase ID: 138203
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C=CCC/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/CCC=C
• InChI: InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h2,5-6H,1,3-4H2,(H,8,9)/b6-5+
• InChIKey: QQVKNEQDEIZBLC-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-hepta-2,6-dienoic acid
• IUPAC Traditional name: (2E)-hepta-2,6-dienoic acid
• Synonyms: 2,6-Heptadienoic acid,predominantly trans; 2,6-庚二烯酸，主要为反式

Database IDs

• CAS Number: 38867-17-3
• MDL Number: MFCD00074989
• PubChem SID: 162232461
• PubChem CID: 5813247

CALCULATED PROPERTIES

• Acid pKa: 5.106399
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4086447
• LogD (pH = 7.4): -0.32197955
• Log P: 1.9493003
• Molar Refractivity: 36.812 cm^3
• Polarizability: 13.651456 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-81 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.971 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.473(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 96%
• Linear Formula: H2C=CHCH2CH2CH=CHCO2H