(5,6,7-13C3)heptanoic acid

• ChemBase ID: 136056
• Molecular Formular: C7H14O2
• Molecular Mass: 133.16282451
• Monoisotopic Mass: 133.1094442
• SMILES: [13CH3][13CH2][13CH2]CCCC(=O)O
• Canonical SMILES: [13CH3][13CH2][13CH2]CCCC(=O)O
• InChI: InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/i1+1,2+1,3+1
• InChIKey: MNWFXJYAOYHMED-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5,6,7-^1^3C₃)heptanoic acid
• IUPAC Traditional name: (5,6,7-^1^3C₃)heptanoic acid
• Synonyms: Heptanoic-5,6,7-13C3 acid; 庚酸-5,6,7-13C3

Database IDs

• CAS Number: 1173022-17-7
• MDL Number: MFCD08702851
• PubChem SID: 162230327
• PubChem CID: 71309569

CALCULATED PROPERTIES

• Acid pKa: 5.147893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7439224
• LogD (pH = 7.4): 0.023280375
• Log P: 2.2554648
• Molar Refractivity: 35.6746 cm^3
• Polarizability: 14.140562 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 133.14 by atom % calculation
• Linear Formula: 13CH3(13CH2)2(CH2)3CO2H

DETAILS

Sigma Aldrich - 606499

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.