1,1-Diethoxy-3,7-dimethyl-2,6-octadiene
Basic information
- CAS
7492-66-2- Standard SMILES
CCOC(C=C(C)CCC=C(C)C)OCC- InChIKey
NTXGFKWLJFHGGJ-UHFFFAOYSA-N- Molecular formula
- C14H26O2
- Average molar mass
- 226.35 g/mol
- Monoisotopic mass
- 226.19328007
Overview
See also: Citral diethyl acetal (annotation moved to).
Names & identifiers
- Preferred name
- 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene
- IUPAC
- 1,1-diethoxy-3,7-dimethylocta-2,6-diene
- English name
- 1,1-Diethoxy-3,7-dimethylocta-2,6-diene
- Molecular formula
- C14H26O2
- Molecular weight
- 226.35
Names & synonyms
(2E)-1,1-diethoxy-3,7-dimethylocta-2,6-diene1,1-Diethoxy-3,7-dimethyl-2,6-octadieneSCHEMBL119326orb3029135SCHEMBL28480153NTXGFKWLJFHGGJ-UHFFFAOYSA-NDB-369954NS00082453FEMA 23041,1-Diethoxy-3,7-dimCitral diethyl acetaCITRAL DIETHYL ACETAL
Show more names
Citral diet-llvl acetaICITRAL-DIETHYLACETAL 'R'CITRAL DIETHYL ACETAL 93+%Citral Diethyl Acetal Natural1,1-diethoxy-3,7-dimethyl-6-octadiene1,1-Diethoxy-3,7-dimethylocta-2,6-dien
Database identifiers
- CAS
7492-66-2- PubChem CID
- 24113
- DTXSID
DTXSID1024837
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 219
Physicochemical properties
- Boiling point
- 140 · 140-142 °C15 mm Hg(lit.)
- Density
- 0.875 g/mL · 0.875 g/mL at 25 °C(lit.)
- vapor pressure
- 2.13 Pa · 2.13Pa at 25℃
- FEMA
- 2304 · 2304 | CITRAL DIETHYL ACETAL
- refractive index
- 20 · n20/D 1.449(lit.)
- FLAVIS Number
- 6.004 · 06.004 | Citral diethyl acetal
- Flash point
- 174 °F · 174 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Very slightly soluble in water, soluble in alcohol, fairly soluble in Propylene glycol, miscible with most perfume and flavor oils.
- color
- Colorless, slightly oily liquid
- Odor
- Mild and fresh, green-citrusy, almost vegetable-juicy odor with a pleasant, natural oily-fruity undertone.
- Odor Type
- citrus
- biological source
- synthetic
- Water Solubility
- 1 g/L · 1g/L at 25℃
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RG5080000
- ridadr
- 1993
- Signal word
- Warning
- hazard_class
- 3.2
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H315-H412
- REACH Registrations
- Inactive
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P273-P501
Chemistry & industry
Applications
UsesSince Citral Diethyl Acetal is stable in soap, it can be used in such fraBances, but should not be considered anything near a substitute for Citral as an odor. Used in flavor compositions, mainly in Citrus flavors along with natural oils and synthetic flavor chemicals. It will introduce quite natural green-oily, “peel” notes in Lemon and Lime, and it can be twisted into an Orange with the proper background materials. Concentration in the finished product is usually about 100 ppm in condiments, (lower in other products).
General DescriptionClear colorless liquid.
Preparation methods
PreparationFrom ethyl orthoformate and citral.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene is a monoterpenoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…