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

• ChemBase ID: 70882
• 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-/m0/s1
• InChIKey: JRHPOFJADXHYBR-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87583-89-9
• MDL Number: MFCD00671528
• Beilstein Number: 4304824
• PubChem SID: 162036590
• PubChem CID: 13822957

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
• Flash Point: 165.2 °F; 74 °C
• Optical Rotation: [α]/D +145±5°, c = 4.47 in chloroform

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3259
• 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: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 2
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 669660

Packaging
1 g in glass bottle