4-methyl(1-13C)pentanoic acid

• ChemBase ID: 138241
• Molecular Formular: C6H12O2
• Molecular Mass: 117.15093484
• Monoisotopic Mass: 117.08708446
• SMILES: CC(C)CC[13C](=O)O
• Canonical SMILES: CC(CC[13C](=O)O)C
• InChI: InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/i6+1
• InChIKey: FGKJLKRYENPLQH-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl(1-^1^3C)pentanoic acid
• IUPAC Traditional name: 4-methyl(1-^1^3C)pentanoic acid
• Synonyms: 4-Methylpentanoic acid-1-13C; Isocaproic acid-1-13C; 4-Methylvaleric acid-1-13C; 异丁基乙酸-1-13C; 异己酸-1-13C; 4-甲基戊酸-1-13C

Database IDs

• CAS Number: 286013-24-9
• MDL Number: MFCD00084025
• PubChem SID: 24872665; 162232499
• PubChem CID: 14431716

CALCULATED PROPERTIES

• Acid pKa: 5.0900817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1010185
• LogD (pH = 7.4): -0.6332578
• Log P: 1.6533465
• Molar Refractivity: 31.0212 cm^3
• Polarizability: 12.306064 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 199-201 °C(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 0.931 g/mL at 25 °C
• Refractive Index: n20/D 1.4146(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-38
• Safety Statements: 36/37
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H315
• GHS Precautionary statements: P280-P312
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 117.15 by atom % calculation
• Linear Formula: (CH3)2CHCH2CH213CO2H

DETAILS

Sigma Aldrich - 491586

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.