(3,3-diethoxyprop-1-yn-1-yl)benzene

• ChemBase ID: 146511
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: CCOC(C#Cc1ccccc1)OCC
• Canonical SMILES: CCOC(C#Cc1ccccc1)OCC
• InChI: InChI=1S/C13H16O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4H2,1-2H3
• InChIKey: DTEGZYXCDQFSBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3-diethoxyprop-1-yn-1-yl)benzene
• IUPAC Traditional name: (3,3-diethoxyprop-1-yn-1-yl)benzene
• Synonyms: Phenylpropiolic aldehyde diethyl acetal; Phenylpropargyl aldehyde diethyl acetal; (3,3-Diethoxyprop-1-yn-1-yl)benzene; 1,1-Diethoxy-3-phenyl-2-propyne; Phenylpropargyl aldehyde diethyl acetal; Phenylpropiolaldehyde diethyl acetal; 苯基丙醛二乙基乙缩醛; 苯丙炔醛缩二乙醛; 苯基丙醛二乙基乙缩醛

Database IDs

• CAS Number: 6142-95-6
• EC Number: 228-143-6
• MDL Number: MFCD00009238
• Beilstein Number: 2049715
• PubChem SID: 24848016; 162240706
• PubChem CID: 64818

CALCULATED PROPERTIES

• Acid pKa: 18.591959
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.315385
• LogD (pH = 7.4): 3.315385
• Log P: 3.315385
• Molar Refractivity: 58.5353 cm^3
• Polarizability: 23.499609 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99-100 °C/2 mmHg(lit.); 99-100°C/2mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 0.991; 0.991 g/mL at 25 °C(lit.)
• Refractive Index: 1.5170; n20/D 1.517(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%
• Linear Formula: C6H5C≡CCH(OC2H5)2

DETAILS

Sigma Aldrich - 131458

Packaging
25 g in glass bottle