(1S)-1-cyclohexylethan-1-amine

• ChemBase ID: 143286
• Molecular Formular: C8H17N
• Molecular Mass: 127.22728
• Monoisotopic Mass: 127.13609955
• SMILES: C[C@@H](C1CCCCC1)N
• Canonical SMILES: C[C@@H](C1CCCCC1)N
• InChI: InChI=1S/C8H17N/c1-7(9)8-5-3-2-4-6-8/h7-8H,2-6,9H2,1H3/t7-/m0/s1
• InChIKey: XBWOPGDJMAJJDG-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-cyclohexylethan-1-amine
• IUPAC Traditional name: (1S)-1-cyclohexylethanamine
• Synonyms: (S)-(+)-alpha-Methylcyclohexanemethylamine; (S)-(+)-α-Methylcyclohexanemethylamine; (S)-(+)-1-Cyclohexylethylamine; (S)-(+)-1-环己乙胺; (S)-(+)-α-甲基环己烷甲胺; (S)-(+)-1-环己基乙胺

Database IDs

• CAS Number: 17430-98-7
• MDL Number: MFCD00066261
• Beilstein Number: 2935069
• PubChem SID: 24860389; 162237507
• PubChem CID: 5325951

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1225548
• LogD (pH = 7.4): -0.83788013
• Log P: 1.9053994
• Molar Refractivity: 40.0826 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 177-178°C; 60 °C/12 mmHg(lit.)
• Flash Point: 125.6 °F; 51°C(123°F); 52 °C
• Density: 0.856 g/mL at 25 °C(lit.); 0.866
• Refractive Index: 1.4620; n20/D 1.4614(lit.); n20/D 1.463
• Optical Rotation: [α]20/D +3.8±0.3°, neat; [α]25/D +3.5°, neat; +4 (neat)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 2734; UN2733
• German water hazard class: 3
• Hazard Class: 3; 8
• Packing Group: 2; III
• Risk Statements: 10-34; 10-34-51/53
• Safety Statements: 16-26-36/37/39-45; 16-26-36/37/39-45-61; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H226-H314-H411; H314-H318-H226
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310; P280-P303+P361+P353-P305+P351+P338-P310; 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: ≥98.0% (sum of enantiomers, GC); ≥98.5% (GC); 98%; 99%; ChiPros 98%, ee 97+%
• Grade: produced by BASF; purum
• Optical Purity: ee: 95% (GLC); enantiomeric excess: ≥98.5%
• Linear Formula: C6H11CH(CH3)NH2

DETAILS

Sigma Aldrich - 336513

Packaging
5 g in glass bottle

Sigma Aldrich - 726796

Packaging
25, 100 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE