4-(2-aminopropan-2-yl)-1-methylcyclohexan-1-amine

• ChemBase ID: 120347
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: C(C1CCC(N)(CC1)C)(N)(C)C
• Canonical SMILES: CC1(N)CCC(CC1)C(N)(C)C
• InChI: InChI=1S/C10H22N2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8H,4-7,11-12H2,1-3H3
• InChIKey: KOGSPLLRMRSADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminopropan-2-yl)-1-methylcyclohexan-1-amine
• IUPAC Traditional name: p-menthane-1,8-diyldiamine
• Synonyms: 4-(2-aminopropan-2-yl)-1-methylcyclohexanamine; 1,8-p-Menthanediamine; 1,8-Diamino-p-menthane, mixture of cis and trans isomers; 1,8-对薄荷烷二胺

Database IDs

• CAS Number: 80-52-4
• EC Number: 201-287-7
• MDL Number: MFCD00001488
• PubChem SID: 162214700; 24893580
• PubChem CID: 6650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.0873337
• LogD (pH = 7.4): -4.7151456
• Log P: 0.9729524
• Molar Refractivity: 52.686 cm^3
• Polarizability: 21.50448 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -45 °C(lit.)
• Boiling Point: 107-126 °C/10 mmHg(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 0.914 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4805(lit.)
• Vapor Pressure: 10 mmHg ( 20 °C)

Safety Information

• RTECS: OS8925000
• European Hazard Symbols: Toxic (T)
• UN Number: 2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 23/24/25-34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P301 + P310-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 2922 8/PG 2

Product Information

• Purity: 85%; 95+%
• Grade: technical grade
• Empirical Formula (Hill Notation): C10H22N2

DETAILS

Sigma Aldrich - D19605

Packaging
100 mL in glass bottle