2,2-dimethylpent-4-enoic acid

• ChemBase ID: 147733
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CC(C)(CC=C)C(=O)O
• Canonical SMILES: C=CCC(C(=O)O)(C)C
• InChI: InChI=1S/C7H12O2/c1-4-5-7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)
• InChIKey: BGUAPYRHJPWVEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpent-4-enoic acid
• IUPAC Traditional name: 2,2-dimethylpent-4-enoic acid
• Synonyms: 2,2-Dimethyl-4-pentenoic acid; 2,2-二甲基-4-戊烯酸

Database IDs

• CAS Number: 16386-93-9
• MDL Number: MFCD00012304
• PubChem SID: 162241917; 24858408
• PubChem CID: 140065

CALCULATED PROPERTIES

• Acid pKa: 4.9633145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5143001
• LogD (pH = 7.4): -0.2432004
• Log P: 2.16134
• Molar Refractivity: 35.5922 cm^3
• Polarizability: 13.895591 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-108 °C/20 mmHg(lit.); 104-108°C
• Flash Point: 190.4 °F; 88 °C; 88°C(190°F)
• Density: 0.933; 0.933 g/mL at 25 °C(lit.)
• Refractive Index: 1.431; n20/D 1.431(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45-60; 26-27-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H227; H314
• GHS Precautionary statements: P210-P280-P370+P378-P403+P235-P501; 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: 95%
• Linear Formula: H2C=CHCH2C(CH3)2CO2H

DETAILS

Sigma Aldrich - 305138

Packaging
1 g in glass bottle