(2E)-non-2-enoic acid

• ChemBase ID: 295277
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCCCCC/C=C/C(=O)O
• Canonical SMILES: CCCCCC/C=C/C(=O)O
• InChI: InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7+
• InChIKey: ADLXTJMPCFOTOO-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-non-2-enoic acid
• IUPAC Traditional name: (2E)-non-2-enoic acid
• Synonyms: trans-2-Nonenoic acid; 反式-2-壬烯酸

Database IDs

• CAS Number: 3760-11-0
• EC Number: 223-171-5
• MDL Number: MFCD00014020
• Beilstein Number: 1721634
• PubChem SID: 180680808
• PubChem CID: 5312586

CALCULATED PROPERTIES

• Acid pKa: 5.296625
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7281156
• LogD (pH = 7.4): 1.0516247
• Log P: 3.1424255
• Molar Refractivity: 45.9699 cm^3
• Polarizability: 17.573761 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-132°C/2mm
• Flash Point: >110°C(230°F)
• Density: 0.93
• Refractive Index: 1.4620

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%