2-(13C)methyl(1,2,3-13C3)propan-2-ol

• ChemBase ID: 135850
• Molecular Formular: C4H10O
• Molecular Mass: 78.09221935
• Monoisotopic Mass: 78.08658429
• SMILES: [13CH3][13C]([13CH3])([13CH3])O
• Canonical SMILES: [13CH3][13C](O)([13CH3])[13CH3]
• InChI: InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3/i1+1,2+1,3+1,4+1
• InChIKey: DKGAVHZHDRPRBM-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^1^3C)methyl(1,2,3-^1^3C₃)propan-2-ol
• IUPAC Traditional name: 2-(^1^3C)methyl(1,2,3-^1^3C₃)propan-2-ol
• Synonyms: 2-Methyl-2-propanol-13C4; tert-Butyl alcohol-13C4; tert-Butanol-13C4; 2-甲基-2-丙醇-13C4; 叔丁醇-13C4; 叔丁醇-13C4

Database IDs

• CAS Number: 1093099-09-2
• MDL Number: MFCD09842658
• PubChem SID: 162230121
• PubChem CID: 24872149

CALCULATED PROPERTIES

• Acid pKa: 18.086988
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.53538257
• LogD (pH = 7.4): 0.53538257
• Log P: 0.53538257
• Molar Refractivity: 22.0669 cm^3
• Polarizability: 8.715081 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-26 °C(lit.)
• Boiling Point: 83 °C(lit.)
• Flash Point: 11 °C; 51.8 °F
• Density: 0.816 g/mL at 25 °C(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1120
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20-36/37
• Safety Statements: 9-16-46
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H332
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1120 3/PG 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 78.05 by atom % calculation
• Linear Formula: (13CH3)313COH

DETAILS

Sigma Aldrich - 658626

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.