3-butoxypropanenitrile

• ChemBase ID: 147978
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: CCCCOCCC#N
• Canonical SMILES: CCCCOCCC#N
• InChI: InChI=1S/C7H13NO/c1-2-3-6-9-7-4-5-8/h2-4,6-7H2,1H3
• InChIKey: AWVNJBFNHGQUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxypropanenitrile
• IUPAC Traditional name: propanenitrile, 3-butoxy-
• Synonyms: 3-Butoxypropionitrile; 3-n-Butoxypropionitrile; 3-丁氧基丙腈; 3-正-丁氧基丙腈

Database IDs

• CAS Number: 6959-71-3
• EC Number: 230-153-0
• MDL Number: MFCD00045643
• Beilstein Number: 1747904
• PubChem SID: 162242158; 24877785
• PubChem CID: 23395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2213933
• LogD (pH = 7.4): 1.2213933
• Log P: 1.2213933
• Molar Refractivity: 36.6494 cm^3
• Polarizability: 14.157005 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-106°C/15mm; 210 °C(lit.)
• Flash Point: 192.2 °F; 89 °C; 89°C(192°F)
• Density: 0.920; 0.925 g/mL at 25 °C(lit.)
• Refractive Index: 1.4175; n20/D 1.421(lit.)

Safety Information

• RTECS: UG1225000
• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3(CH2)3O(CH2)2CN

DETAILS

Sigma Aldrich - 530913

Packaging
25 g in glass bottle