2-(cyclohex-1-en-1-yl)ethan-1-amine

• ChemBase ID: 121190
• Molecular Formular: C8H15N
• Molecular Mass: 125.2114
• Monoisotopic Mass: 125.12044949
• SMILES: C1(=CCCCC1)CCN
• Canonical SMILES: NCCC1=CCCCC1
• InChI: InChI=1S/C8H15N/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5-7,9H2
• InChIKey: IUDMXOOVKMKODN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)ethanamine
• Synonyms: 1-Cyclohexene-1-ethanamine; 2-(1-Cyclohexenyl)ethylamine; 2-(cyclohex-1-en-1-yl)ethanamine; 1-环己烯基-1-乙胺; 2-(1-环己烯基)乙胺

Database IDs

• CAS Number: 3399-73-3
• EC Number: 222-267-4
• MDL Number: MFCD00012058
• Beilstein Number: 774030
• PubChem SID: 24855489; 162215543
• PubChem CID: 76938

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5732545
• LogD (pH = 7.4): -1.1287739
• Log P: 1.4498599
• Molar Refractivity: 41.1918 cm^3
• Polarizability: 16.06087 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -55°C
• Boiling Point: 53-54 °C/2.5 mmHg(lit.); 53-54°C/2.5mm
• Flash Point: 136.4 °F; 57°C(134°F); 58 °C
• Density: 0.898 g/mL at 25 °C(lit.); 0.899
• Refractive Index: 1.4865; n20/D 1.4865(lit.)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2734; UN2734
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H314-H318-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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: 97%; 98%
• Linear Formula: C6H9CH2CH2NH2

DETAILS

Sigma Aldrich - 255866

Packaging
5, 100 g in glass bottle