3-methyl(1-13C)butanoic acid

• ChemBase ID: 137107
• Molecular Formular: C5H10O2
• Molecular Mass: 103.12435484
• Monoisotopic Mass: 103.0714344
• SMILES: CC(C)C[13C](=O)O
• Canonical SMILES: CC(C[13C](=O)O)C
• InChI: InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/i5+1
• InChIKey: GWYFCOCPABKNJV-HOSYLAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl(1-^1^3C)butanoic acid
• IUPAC Traditional name: 3-methyl(1-^1^3C)butanoic acid
• Synonyms: 3-Methylbutyric acid-1-13C; Isovaleric acid-1-13C; 3-甲基丁酸-1-13C; 异戊酸-1-13C

Database IDs

• CAS Number: 87994-84-1
• MDL Number: MFCD00084022
• PubChem SID: 24872290; 162231372
• PubChem CID: 12216201

CALCULATED PROPERTIES

• Acid pKa: 5.010233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5975954
• LogD (pH = 7.4): -1.152361
• Log P: 1.2087779
• Molar Refractivity: 26.4202 cm^3
• Polarizability: 10.47515 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -29 °C(lit.)
• Boiling Point: 175-177 °C(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 0.946 g/mL at 25 °C
• Refractive Index: n20/D 1.403(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• 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
• RID/ADR: UN 3265 8/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 103.12 by atom % calculation
• Linear Formula: (CH3)2CHCH213CO2H

DETAILS

Sigma Aldrich - 487635

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.