(3,4,5-13C3)pentanoic acid

• ChemBase ID: 135828
• Molecular Formular: C5H10O2
• Molecular Mass: 105.10966451
• Monoisotopic Mass: 105.07814407
• SMILES: [13CH3][13CH2][13CH2]CC(=O)O
• Canonical SMILES: [13CH3][13CH2][13CH2]CC(=O)O
• InChI: InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/i1+1,2+1,3+1
• InChIKey: NQPDZGIKBAWPEJ-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4,5-^1^3C₃)pentanoic acid
• IUPAC Traditional name: (3,4,5-^1^3C₃)pentanoic acid
• Synonyms: Pentanoic acid-3,4,5-13C3; Valeric acid-3,4,5-13C3; 戊酸-3,4,5-13C3; 正戊酸-3,4,5-13C3

Database IDs

• CAS Number: 1173023-05-6
• MDL Number: MFCD08702917
• PubChem SID: 162230099
• PubChem CID: 71309430

CALCULATED PROPERTIES

• Acid pKa: 5.0138073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75783914
• LogD (pH = 7.4): -0.9914923
• Log P: 1.3663274
• Molar Refractivity: 26.4726 cm^3
• Polarizability: 10.47515 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20--18 °C(lit.)
• Boiling Point: 185 °C(lit.)
• Flash Point: 190.4 °F; 88 °C
• Density: 0.966 g/mL at 25 °C
• 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: 34-52/53
• Safety Statements: 26-36-45-61
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H412
• GHS Precautionary statements: P273-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 105.09 by atom % calculation
• Linear Formula: 13CH3(13CH2)2CH2CO2H

DETAILS

Sigma Aldrich - 637122

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.