3-methyl(1-13C)butanal

• ChemBase ID: 135861
• Molecular Formular: C5H10O
• Molecular Mass: 87.12495484
• Monoisotopic Mass: 87.07651978
• SMILES: CC(C)C[13CH]=O
• Canonical SMILES: O=[13CH]CC(C)C
• InChI: InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3/i4+1
• InChIKey: YGHRJJRRZDOVPD-AZXPZELESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl(1-^1^3C)butanal
• IUPAC Traditional name: 3-methyl(1-^1^3C)butanal
• Synonyms: 3-Methylbutanal-1-13C; Isovaleraldehyde-1-13C; 3-甲基丁醛-1-13C; 异戊醛-1-13C

Database IDs

• CAS Number: 87994-87-4
• MDL Number: MFCD00084021
• PubChem SID: 162230132
• PubChem CID: 12198513

CALCULATED PROPERTIES

• Acid pKa: 16.330112
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0501616
• LogD (pH = 7.4): 1.0501616
• Log P: 1.0501616
• Molar Refractivity: 25.4948 cm^3
• Polarizability: 10.010134 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90 °C(lit.)
• Flash Point: 23 °F; -5 °C
• Density: 0.803 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1989
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36
• Safety Statements: 7-16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319
• GHS Precautionary statements: P210-P305 + P351 + P338
• RID/ADR: UN 1989 3/PG 2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 87.12 by atom % calculation
• Linear Formula: (CH3)2CHCH213CHO

DETAILS

Sigma Aldrich - 655139

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.