4-tert-butylcyclohexan-1-amine

• ChemBase ID: 26223
• Molecular Formular: C10H21N
• Molecular Mass: 155.28044
• Monoisotopic Mass: 155.16739968
• SMILES: C(C1CCC(N)CC1)(C)(C)C
• Canonical SMILES: NC1CCC(CC1)C(C)(C)C
• InChI: InChI=1S/C10H21N/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9H,4-7,11H2,1-3H3
• InChIKey: BGNLXETYTAAURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylcyclohexan-1-amine
• IUPAC Traditional name: 4-tert-butylcyclohexan-1-amine
• Synonyms: (4-tert-butylcyclohexyl)amine; 4-(tert-Butyl)cyclohexanamine; 4-tert-Butylcyclohexylamine, cis + trans; 4-tert-Butylcyclohexanamine; 4-叔丁基环己胺, 顺式 +反式

Database IDs

• CAS Number: 5400-88-4
• EC Number: 226-444-7
• MDL Number: MFCD00013763
• Beilstein Number: 1523780
• PubChem SID: 160989530
• PubChem CID: 79396

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5354791
• LogD (pH = 7.4): -0.2504248
• Log P: 2.4924657
• Molar Refractivity: 49.1063 cm^3
• Polarizability: 19.986317 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 79°C(174°F)
• Density: 0.870
• Refractive Index: 1.4662

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%