1,1-dimethoxydecane

• ChemBase ID: 108831
• Molecular Formular: C12H26O2
• Molecular Mass: 202.33364
• Monoisotopic Mass: 202.19328007
• SMILES: CCCCCCCCCC(OC)OC
• Canonical SMILES: CCCCCCCCCC(OC)OC
• InChI: InChI=1S/C12H26O2/c1-4-5-6-7-8-9-10-11-12(13-2)14-3/h12H,4-11H2,1-3H3
• InChIKey: NCRNCSZWOOYBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethoxydecane
• IUPAC Traditional name: decane, 1,1-dimethoxy-
• Synonyms: DECYLALDEHYDE DIMETHYL ACETAL; Decanal dimethyl acetal; 癸醛二甲缩醛

Database IDs

• CAS Number: 7779-41-1
• EC Number: 231-928-6
• MDL Number: MFCD00036509
• PubChem SID: 162089302; 24901018
• PubChem CID: 24513
• FEMA ID: 2363
• Council of Europe Number: 43
• Flavis Number: 6.009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1660614
• LogD (pH = 7.4): 4.1660614
• Log P: 4.1660614
• Molar Refractivity: 60.3836 cm^3
• Polarizability: 24.218174 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 218 °C(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 0.83 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.424(lit.)
• Organoleptic: citrus; floral; wine-like; herbaceous

Safety Information

• RTECS: HD6200000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 38-51/53
• Safety Statements: 36-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: Kosher
• Linear Formula: CH3(CH2)8CH(OCH3)2

DETAILS

MP Biomedicals - 05208898

MP Biomedicals Rare Chemical collection