hept-6-ynoic acid

• ChemBase ID: 148823
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C#CCCCCC(=O)O
• Canonical SMILES: C#CCCCCC(=O)O
• InChI: InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h1H,3-6H2,(H,8,9)
• InChIKey: OFCPMJGTZUVUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-6-ynoic acid
• IUPAC Traditional name: 6-heptynoic acid
• Synonyms: 6-Heptynoic acid; hept-6-ynoic acid; 6-Heptynoic acid; 6-庚炔酸

Database IDs

• CAS Number: 30964-00-2
• MDL Number: MFCD00239430
• Beilstein Number: 1747024
• PubChem SID: 24868034; 162242997
• PubChem CID: 4377950

CALCULATED PROPERTIES

• Acid pKa: 4.6679864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5575181
• LogD (pH = 7.4): -1.2202663
• Log P: 1.44831
• Molar Refractivity: 34.1362 cm^3
• Polarizability: 13.052401 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-94 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.997 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.451(lit.); n20/D 1.452
• Hydrophobicity(logP): 1.093

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• 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 3

Product Information

• Purity: ≥90% (GC); 90%; 92%; 95%
• Grade: technical
• Linear Formula: HC≡C(CH2)4COOH

DETAILS

Sigma Aldrich - 442879

Packaging
1 g in glass bottle