2-(butylamino)acetonitrile

• ChemBase ID: 109827
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: CCCCNCC#N
• Canonical SMILES: CCCCNCC#N
• InChI: InChI=1S/C6H12N2/c1-2-3-5-8-6-4-7/h8H,2-3,5-6H2,1H3
• InChIKey: SPMMZKAWNAKPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylamino)acetonitrile
• IUPAC Traditional name: 2-(butylamino)acetonitrile
• Synonyms: N-n-BUTYLAMINOACETONITRILE; (Butylamino)acetonitrile; (丁胺基)乙腈

Database IDs

• CAS Number: 3010-04-6
• EC Number: 221-132-7
• MDL Number: MFCD00001888
• PubChem SID: 24847467; 162090498
• PubChem CID: 76373

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.058107093
• LogD (pH = 7.4): 0.65049285
• Log P: 0.6669527
• Molar Refractivity: 33.6309 cm^3
• Polarizability: 13.150498 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85 °C/9 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.891 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.434(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)3NHCH2CN

DETAILS

MP Biomedicals - 05212729

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 121800

Packaging
25 g in glass bottle