2-ethyl-1,1-dimethoxyhexane

• ChemBase ID: 295728
• Molecular Formular: C10H22O2
• Molecular Mass: 174.28048
• Monoisotopic Mass: 174.16197994
• SMILES: CCCCC(CC)C(OC)OC
• Canonical SMILES: CCCCC(C(OC)OC)CC
• InChI: InChI=1S/C10H22O2/c1-5-7-8-9(6-2)10(11-3)12-4/h9-10H,5-8H2,1-4H3
• InChIKey: PNCLVYKEOAAKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1,1-dimethoxyhexane
• IUPAC Traditional name: 2-ethyl-1,1-dimethoxyhexane
• Synonyms: 2-Ethylhexanal dimethyl acetal; 2-乙基己醛 二甲基 乙缩醛

Database IDs

• CAS Number: 14250-95-4
• EC Number: 238-126-5
• MDL Number: MFCD02683068
• PubChem SID: 180681259
• PubChem CID: 85702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3116791
• LogD (pH = 7.4): 3.3116791
• Log P: 3.3116791
• Molar Refractivity: 50.997 cm^3
• Polarizability: 20.531233 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 57°C(135°F)
• Density: 0.854
• Refractive Index: 1.4180

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 99%