3-amino-5-methylhexanoic acid

• ChemBase ID: 35873
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(C(=O)O)C(N)CC(C)C
• Canonical SMILES: CC(CC(CC(=O)O)N)C
• InChI: InChI=1S/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)
• InChIKey: MLYMSIKVLAPCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methylhexanoic acid
• IUPAC Traditional name: 3-amino-5-methylhexanoic acid
• Synonyms: (±)-3-Amino-5-methylhexanoic acid; (±)-3-Amino-5-methylcaproic acid; DL-β-Homoleucine; 3-Amino-5-methylhexanoic acid; (±)-3-氨基-5-甲基己酸; DL-β-高亮氨酸

Database IDs

• CAS Number: 3653-34-7
• MDL Number: MFCD01863281
• Beilstein Number: 4739227
• PubChem SID: 160999180; 24852945
• PubChem CID: 2733735

CALCULATED PROPERTIES

• Acid pKa: 4.4476004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5326376
• LogD (pH = 7.4): -1.5029292
• Log P: -1.5033578
• Molar Refractivity: 38.7952 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-228 °C (dec.); 240 - 242 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; ≥99.0% (NT); 95+%
• Empirical Formula (Hill Notation): C7H15NO2

DETAILS

Sigma Aldrich - 21625

Packaging
1 g in poly tube