1,1-dimethoxyhexane

• ChemBase ID: 149772
• Molecular Formular: C8H18O2
• Molecular Mass: 146.22732
• Monoisotopic Mass: 146.13067982
• SMILES: CCCCCC(OC)OC
• Canonical SMILES: CCCCCC(OC)OC
• InChI: InChI=1S/C8H18O2/c1-4-5-6-7-8(9-2)10-3/h8H,4-7H2,1-3H3
• InChIKey: ZQUJUCJLDXTKKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethoxyhexane
• IUPAC Traditional name: 1,1-dimethoxyhexane
• Synonyms: Hexanal dimethyl acetal; 1,1-Dimethoxyhexane; 1,1-Dimethoxyhexane; Hexanal dimethyl acetal; 己醛二甲基乙缩醛; 1,1-二甲氧基己烷; 己醛二甲基乙缩醛

Database IDs

• CAS Number: 1599-47-9
• EC Number: 216-488-5
• MDL Number: MFCD00036508
• PubChem SID: 162243934; 24878758
• PubChem CID: 74137

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3877869
• LogD (pH = 7.4): 2.3877869
• Log P: 2.3877869
• Molar Refractivity: 41.9796 cm^3
• Polarizability: 16.847076 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 163-164 °C(lit.); 163-164°C
• Flash Point: 129.2 °F; 54 °C; 54°C(130°F)
• Density: 0.847; 0.847 g/mL at 25 °C(lit.)
• Refractive Index: 1.405; n20/D 1.405(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36; 7-26-33-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)4CH(OCH3)2

DETAILS

Sigma Aldrich - 547174

Packaging
25 g in glass bottle