(2H11)pentan-1-ol

• ChemBase ID: 151273
• Molecular Formular: C5H12O
• Molecular Mass: 88.14818
• Monoisotopic Mass: 88.088815
• SMILES: CCCCCO
• Canonical SMILES: CCCCCO
• InChI: InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
• InChIKey: AMQJEAYHLZJPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₁)pentan-1-ol
• IUPAC Traditional name: (^2H₁₁)pentan-1-ol
• Synonyms: Pentyl-d11 alcohol; 1-Pentan-d11-ol; 戊醇-d11; 1-戊醇-d11

Database IDs

• CAS Number: 126840-22-0
• MDL Number: MFCD00145002
• PubChem SID: 162245429; 24872650
• PubChem CID: 16213511

CALCULATED PROPERTIES

• Acid pKa: 16.843948
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2498906
• LogD (pH = 7.4): 1.2498906
• Log P: 1.2498906
• Molar Refractivity: 26.7359 cm^3
• Polarizability: 10.557932 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -78 °C(lit.)
• Boiling Point: 136-138 °C(lit.)
• Flash Point: 120.2 °F; 49 °C
• Density: 0.911 g/mL at 25 °C
• Refractive Index: n20/D 1.409(lit.)
• Mass Shift: M+11

Safety Information

• UN Number: 1105
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H315-H318-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• RID/ADR: UN 1105 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 99.00 by atom % calculation
• Linear Formula: CD3(CD2)4OH

DETAILS

Sigma Aldrich - 491276

Packaging
5 g in ampule
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.