1,1-dimethoxy-3,7-dimethylocta-2,6-diene

• ChemBase ID: 90441
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: O(C(/C=C(/CCC=C(C)C)\C)OC)C
• Canonical SMILES: COC(/C=C(/CCC=C(C)C)\C)OC
• InChI: InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3
• InChIKey: ZSKAJFSSXURRGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethoxy-3,7-dimethylocta-2,6-diene
• IUPAC Traditional name: 1,1-dimethoxy-3,7-dimethylocta-2,6-diene
• Synonyms: Citral dimethyl acetal; CITRAL DIMETHYLACETAL; 3,7-Dimethyl-2,6-octadienal dimethyl acetal; Citral dimethyl acetal; 1,1-二甲氧基-3,7-二甲基-2,6-辛二烯; 柠檬醛二甲基乙缩醛

Database IDs

• CAS Number: 7549-37-3
• EC Number: 231-434-0
• MDL Number: MFCD00008909
• PubChem SID: 162077249; 24900991; 24858142
• PubChem CID: 5352435
• FEMA ID: 2305
• Council of Europe Number: 39
• Flavis Number: 6.005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4244123
• LogD (pH = 7.4): 3.4244123
• Log P: 3.4244123
• Molar Refractivity: 61.7144 cm^3
• Polarizability: 23.74199 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-106 °C/10 mmHg(lit.); 105-106°C/10mm
• Flash Point: 179.6 °F; 82 °C
• Density: 0.89 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.454(lit.)
• Vapor Pressure: 9 mmHg ( 102.7 °C)
• Vapor Density: 6.8 (vs air)
• Organoleptic: lemon

Safety Information

• Storage Warning: Irritant
• RTECS: RG5330000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, 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: ≥90%; 95%
• Grade: Halal; Kosher
• Description: mixture of cis and trans
• Linear Formula: (CH3)2C=CHCH2CH2C(CH3)=CHCH(OCH3)2

DETAILS

MP Biomedicals - 05209122

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 303755

Packaging
250 mL in glass bottle

Sigma Aldrich - W230502

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in comp drum