2-amino-3-methylbutan-1-ol

• ChemBase ID: 145513
• Molecular Formular: C5H13NO
• Molecular Mass: 103.16282
• Monoisotopic Mass: 103.09971404
• SMILES: CC(C)C(CO)N
• Canonical SMILES: OCC(C(C)C)N
• InChI: InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3
• InChIKey: NWYYWIJOWOLJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methylbutan-1-ol
• IUPAC Traditional name: 2-amino-3-methyl-1-butanol
• Synonyms: DL-Valinol; 2-Amino-3-methyl-1-butanol; 2-Amino-3-methylbutan-1-ol; L-Valinol; DL-缬氨醇; )-2-氨基-3-甲基-1-丁醇

Database IDs

• CAS Number: 2026-48-4; 16369-05-4
• EC Number: 240-425-0
• MDL Number: MFCD00004730; MFCD00064296
• PubChem SID: 162239718; 24850658
• PubChem CID: 79019

CALCULATED PROPERTIES

• Acid pKa: 15.1198635
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0263493
• LogD (pH = 7.4): -2.4011502
• Log P: -0.011490631
• Molar Refractivity: 29.6255 cm^3
• Polarizability: 12.084012 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-77 °C/8 mmHg(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 0.936 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4543(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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: 95+%; 97%
• Linear Formula: (CH3)2CHCH(NH2)CH2OH

DETAILS

Sigma Aldrich - 184837

Packaging
1, 5 g in glass bottle