3,7-Dimethylnona-2,6-dienal
Basic information
- CAS
41448-29-7- Standard SMILES
CCC(C)=CCCC(C)=CC=O- InChIKey
BCEQJZNLIKMDEU-UHFFFAOYSA-N- Molecular formula
- C11H18O
- Average molar mass
- 166.26 g/mol
- Monoisotopic mass
- 166.13576519
Names & identifiers
- Preferred name
- 3,7-Dimethylnona-2,6-dienal
- IUPAC
- 3,7-dimethylnona-2,6-dienal
- English name
- Ethyl citral
- Molecular formula
- C11H18O
- Molecular weight
- 166.26
Names & synonyms
3,7-Dimethylnona-2,6-dienalRefChem:487728255-368-7MethylcitralSCHEMBL2563046NS00012382Ethyl citral8-Methylcitral3,7-dimethyl-6-nonadienal6-Nonadienal,3,7-dimethyl-23,7-Dimethyl-2,6-nonadienal3,7-dimethyl-6-nonadien-1-al
Show more names
2,6-Nonadienal, 3,7-dimethyl-3,7-dimethyl-2,6-nonadien-1-al(2E,6E)-3,7-dimethylnona-2,6-dienal
Database identifiers
- CAS
41448-29-7- PubChem CID
- 38866
- DTXSID
DTXSID5068312- EC Number
- 255-368-7
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 187
Physicochemical properties
- Boiling point
- 234.5 °C · 234.5°C (rough estimate)
- Density
- 0.8802 · 0.8802 (rough estimate)
- refractive index
- 1.493 · 1.4930 (estimate)
- solubility
- Practically insoluble in water, soluble in alcohol and oils. Somewhat soluble in Propylene glycol.
- color
- Almost colorless oily liquid
- Odor
- Powerful and diffusive, fresh lemony odor
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 3.636 · 3.636 (est)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 2 · 2,6-Nonadienal, 3,7-dimethyl- (41448-29-7)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1546 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesThis higher homologue of Citral is suggested for use in perfume compositions as a modifier for Citral, a substitute with greater tenacity and a 'new' lemony odor. The cost of this aldehyde is, however. somewhat prohibitive, and presents a hard competition from the much less expensive Citral.
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Related reactions
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Compound notes
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