4-methylcyclohexan-1-amine

• ChemBase ID: 26221
• Molecular Formular: C7H15N
• Molecular Mass: 113.2007
• Monoisotopic Mass: 113.12044949
• SMILES: NC1CCC(CC1)C
• Canonical SMILES: CC1CCC(CC1)N
• InChI: InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3
• InChIKey: KSMVBYPXNKCPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylcyclohexan-1-amine
• IUPAC Traditional name: 4-methylcyclohexan-1-amine
• Synonyms: (4-methylcyclohexyl)amine; 4-Methylcyclohexanamine; 4-Methylcyclohexylamine, mixture of cis and trans; 4-甲基环己胺，顺反异构体混合物

Database IDs

• CAS Number: 6321-23-9
• EC Number: 228-673-8
• MDL Number: MFCD00001495
• PubChem SID: 24850638; 160989528
• PubChem CID: 80604

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5671144
• LogD (pH = 7.4): -1.2820745
• Log P: 1.4608308
• Molar Refractivity: 35.4816 cm^3
• Polarizability: 14.445701 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 151-154 °C(lit.)
• Flash Point: 27 °C; 80.6 °F
• Density: 0.855 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4531(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 2734
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-34
• Safety Statements: 16-26-27-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2734 8/PG 2

Product Information

• Purity: 95+%; 97%
• Linear Formula: CH3C6H10NH2

DETAILS

Sigma Aldrich - 177466

Packaging
1, 10 g in glass bottle