(2H9)butan-1-(2H)ol

• ChemBase ID: 146728
• 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: (^2H₉)butan-1-(^2H)ol
• IUPAC Traditional name: (^2H₉)butan-1-(^2H)ol
• Synonyms: Butyl alcohol-d10; 1-Butanol-d10; 氘代丁基醇; 1-丁醇-d10

Database IDs

• CAS Number: 34193-38-9
• MDL Number: MFCD00002966
• PubChem SID: 24858286; 162240920
• PubChem CID: 2733134

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: 8.788117 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-118 °C
• Flash Point: 34 °C; 93.2 °F
• Density: 0.920 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.3956(lit.)
• Mass Shift: M+10

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: 99 atom % D
• Mol. Weight: mol wt 84.08 by atom % calculation
• Linear Formula: CD3(CD2)2CD2OD

DETAILS

Sigma Aldrich - 302996

Packaging
1, 5 g in ampule