(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine

• ChemBase ID: 70429
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: [C@@H]1([C@@H](CCCC1)NC)NC
• Canonical SMILES: CN[C@@H]1CCCC[C@H]1NC
• InChI: InChI=1S/C8H18N2/c1-9-7-5-3-4-6-8(7)10-2/h7-10H,3-6H2,1-2H3/t7-,8-/m1/s1
• InChIKey: JRHPOFJADXHYBR-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine
• IUPAC Traditional name: (1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine
• Synonyms: (1R,2R)-N1,N2-Dimethylcyclohexane-1,2-diamine; (R,R)-(-)-N,N′-Dimethyl-1,2-diaminocyclohexane; trans-1,2-Bis(methylamino)cyclohexane; (R,R)-(-)-N,N′-Dimethyl-1,2-cyclohexanediamine; trans-N,N′-Dimethylcyclohexane-1,2-diamine; (1R,2R)-N,N'-Dimethyl-1,2-cyclohexanediamine; trans-N1,N2-Dimethylcyclohexane-1,2-diamine; (R,R)-(-)-N,N′-二甲基-1,2-二氨基环己烷; 反式-1,2-双(甲氨基)环己烷; (R,R)-(-)-N,N′-二甲基-1,2-环己二胺; 反-N,N′-二甲基环己烷-1,2-二胺

Database IDs

• CAS Number: 67579-81-1; 68737-65-5
• MDL Number: MFCD00671527; MFCD03001702
• PubChem SID: 24885095; 24882536; 162036148
• PubChem CID: 2733821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.1429214
• LogD (pH = 7.4): -2.0264766
• Log P: 0.85718703
• Molar Refractivity: 43.5012 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-44 °C
• Boiling Point: 78-80 °C/18 mmHg(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 0.902 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.472(lit.)
• Optical Rotation: [α]/D -145±5°, c = 4.47 in chloroform

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-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 2735 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95+%; 97%
• Empirical Formula (Hill Notation): C8H18N2

DETAILS

Sigma Aldrich - 633089

Packaging
5, 25 mL in glass bottle

Sigma Aldrich - 671274

Packaging
1 g in glass bottle