1,1-diethoxyoct-2-yne

• ChemBase ID: 137686
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CCCCCC#CC(OCC)OCC
• Canonical SMILES: CCCCCC#CC(OCC)OCC
• InChI: InChI=1S/C12H22O2/c1-4-7-8-9-10-11-12(13-5-2)14-6-3/h12H,4-9H2,1-3H3
• InChIKey: YKXAYRBNHIHDSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethoxyoct-2-yne
• IUPAC Traditional name: 1,1-diethoxyoct-2-yne
• Synonyms: 2-Octynal diethyl acetal; 2-辛炔醛二乙基缩醛

Database IDs

• CAS Number: 16387-55-6
• EC Number: 240-438-1
• MDL Number: MFCD00041654
• PubChem SID: 162231948; 24862699
• PubChem CID: 85389

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9598558
• LogD (pH = 7.4): 3.9598558
• Log P: 3.9598558
• Molar Refractivity: 59.7758 cm^3
• Polarizability: 23.118029 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-123 °C/18 mmHg(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 0.881 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.436(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)4C≡CCH(OC2H5)2