1,1-dimethoxyheptane

• ChemBase ID: 141195
• Molecular Formular: C9H20O2
• Molecular Mass: 160.2539
• Monoisotopic Mass: 160.14632988
• SMILES: CCCCCCC(OC)OC
• Canonical SMILES: CCCCCCC(OC)OC
• InChI: InChI=1S/C9H20O2/c1-4-5-6-7-8-9(10-2)11-3/h9H,4-8H2,1-3H3
• InChIKey: BBMCNYFBAIUERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethoxyheptane
• IUPAC Traditional name: 1,1-dimethoxyheptane
• Synonyms: Heptanal dimethyl acetal; 1,1-Dimethoxyheptane; 1,1-Dimethoxyheptane; Heptaldehyde dimethyl acetal; Heptanal dimethyl acetal; 1,1-Dimethoxyheptane; 庚醛二甲基缩醛; 1,1-二甲氧基庚烷; 庚醛二甲基缩醛

Database IDs

• CAS Number: 10032-05-0
• EC Number: 233-103-6
• MDL Number: MFCD00014908
• Beilstein Number: 1698661
• PubChem SID: 24901129; 162235430; 24878759
• PubChem CID: 61453
• FEMA ID: 2542
• Flavis Number: 6.028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8323555
• LogD (pH = 7.4): 2.8323555
• Log P: 2.8323555
• Molar Refractivity: 46.5806 cm^3
• Polarizability: 18.688713 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 183 °C/760 mmHg(lit.); 60°C/1mm
• Flash Point: 134.6 °F; 57 °C; 68°C(154°F)
• Density: 0.832 g/mL at 25 °C(lit.); 0.849
• Refractive Index: 1.4115; n20/D 1.4105(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 22
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302; H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• RID/ADR: UN 1993 3/PG 3
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97.5%; 95+%; 96%; 98%
• Linear Formula: CH3(CH2)5CH(OCH3)2

DETAILS

Sigma Aldrich - 547182

Packaging
100 g in glass bottle