1-ethynylcyclohexan-1-amine

• ChemBase ID: 145795
• Molecular Formular: C8H13N
• Molecular Mass: 123.19552
• Monoisotopic Mass: 123.10479942
• SMILES: C#CC1(CCCCC1)N
• Canonical SMILES: C#CC1(N)CCCCC1
• InChI: InChI=1S/C8H13N/c1-2-8(9)6-4-3-5-7-8/h1H,3-7,9H2
• InChIKey: GDKOYYDQISQOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynylcyclohexan-1-amine
• IUPAC Traditional name: 1-ethynylcyclohexan-1-amine
• Synonyms: 1-Ethynylcyclohexylamine; 1-乙炔基环己基胺; 1-乙炔基环己胺

Database IDs

• CAS Number: 30389-18-5
• EC Number: 250-172-8
• MDL Number: MFCD00001489
• PubChem SID: 162239997; 24850615
• PubChem CID: 121691

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6639723
• LogD (pH = 7.4): -0.7389255
• Log P: 1.3256634
• Molar Refractivity: 38.4028 cm^3
• Polarizability: 15.185205 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65-66 °C/20 mmHg(lit.); 65-66°C/20mm
• Flash Point: 107.6 °F; 42 °C; 42°C(108°F)
• Density: 0.913; 0.913 g/mL at 25 °C(lit.)
• Refractive Index: 1.4820; n20/D 1.482(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: 10-34
• Safety Statements: 16-26-27-36/37/39-45; 26-36/37/39-45-60
• 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: 98%
• Linear Formula: HC≡CC6H10NH2

DETAILS

Sigma Aldrich - 177024

Packaging
1 g in glass bottle