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

• ChemBase ID: 298437
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: CCOC(C#CC1CC1)OCC
• Canonical SMILES: CCOC(C#CC1CC1)OCC
• InChI: InChI=1S/C10H16O2/c1-3-11-10(12-4-2)8-7-9-5-6-9/h9-10H,3-6H2,1-2H3
• InChIKey: WOSJTIAXBXVXLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3-diethoxyprop-1-yn-1-yl)cyclopropane
• IUPAC Traditional name: (3,3-diethoxyprop-1-yn-1-yl)cyclopropane
• Synonyms: 3-Cyclopropylpropargyl aldehyde diethyl acetal; 3-Cyclopropylpropiolaldehyde diethyl acetal; 3-环丙基丙醛缩二乙醇

Database IDs

• CAS Number: 146195-69-9
• MDL Number: MFCD12912455
• PubChem SID: 180683968
• PubChem CID: 42580279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4494429
• LogD (pH = 7.4): 2.4494429
• Log P: 2.4494429
• Molar Refractivity: 48.7192 cm^3
• Polarizability: 18.705677 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 236°C
• Flash Point: 83°C(181°F)
• Density: 0.97
• Refractive Index: 1.453

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%