(4,4,4-2H3)butan-1-ol

• ChemBase ID: 134703
• Molecular Formular: C4H10O
• Molecular Mass: 74.1216
• Monoisotopic Mass: 74.07316494
• SMILES: CCCCO
• Canonical SMILES: CCCCO
• InChI: InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
• InChIKey: LRHPLDYGYMQRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,4,4-^2H₃)butan-1-ol
• IUPAC Traditional name: (4,4,4-^2H₃)butan-1-ol
• Synonyms: Butyl-4,4,4-d3 alcohol; 1-Butanol-4,4,4-d3; 丁醇-4,4,4-d3; 1-丁醇-4,4,4-d3

Database IDs

• CAS Number: 64156-70-3
• MDL Number: MFCD00144859
• PubChem SID: 162228979
• PubChem CID: 58532646

CALCULATED PROPERTIES

• Acid pKa: 16.954258
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.80532193
• LogD (pH = 7.4): 0.80532193
• Log P: 0.80532193
• Molar Refractivity: 22.1349 cm^3
• Polarizability: 8.715081 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -90 °C(lit.)
• Boiling Point: 116-118 °C(lit.)
• Flash Point: 34 °C; 93.2 °F
• Density: 0.843 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1120
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-37/38-41-67
• Safety Statements: 7/9-13-26-37/39-46
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335 + H336
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• RID/ADR: UN 1120 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 77.08 by atom % calculation
• Linear Formula: CD3(CH2)3OH

DETAILS

Sigma Aldrich - 588539

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.