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

• ChemBase ID: 146850
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: C[C@]1(CC[C@@H](CC1)C(N)(C)C)N
• Canonical SMILES: C[C@]1(N)CC[C@H](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/t8-,10+
• InChIKey: KOGSPLLRMRSADR-WAAGHKOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-(2-aminopropan-2-yl)-1-methylcyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-(2-aminopropan-2-yl)-1-methylcyclohexan-1-amine
• Synonyms: cis-1,8-Diamino-p-menthane; 顺-1,8-二氨基-对薄荷烷

Database IDs

• CAS Number: 54166-24-4
• PubChem SID: 24870467; 162241042
• 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

• Boiling Point: 233 °C(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 0.918 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.48(lit.)

Safety Information

• 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: 98%
• Empirical Formula (Hill Notation): C10H22N2

DETAILS

Sigma Aldrich - 469564

Packaging
5 g in glass bottle