2-propylpentan-1-ol

• ChemBase ID: 147711
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCCC(CCC)CO
• Canonical SMILES: CCCC(CCC)CO
• InChI: InChI=1S/C8H18O/c1-3-5-8(7-9)6-4-2/h8-9H,3-7H2,1-2H3
• InChIKey: LASHFHLFDRTERB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylpentan-1-ol
• IUPAC Traditional name: 2-propylpentan-1-ol
• Synonyms: 2-Propyl-1-pentanol; 2-丙基-1-戊醇

Database IDs

• CAS Number: 58175-57-8
• MDL Number: MFCD00010260
• PubChem SID: 24856752; 162241896
• PubChem CID: 123543

CALCULATED PROPERTIES

• Acid pKa: 17.681572
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5040007
• LogD (pH = 7.4): 2.5040007
• Log P: 2.5040007
• Molar Refractivity: 40.4095 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-82 °C/12 mmHg(lit.)
• Flash Point: 161.6 °F; 72 °C
• Density: 0.83 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.43(lit.)

Safety Information

• RTECS: SA7660000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: (CH3CH2CH2)2CHCH2OH

DETAILS

Sigma Aldrich - 277312

Packaging
1, 10 g in glass bottle