alpha-Damascone
Basic information
- CAS
31089-90-4- Standard SMILES
C=CCC(=O)C1C(C)=CCCC1(C)C- InChIKey
GCGZDUFEEQNVPR-UHFFFAOYSA-N- Molecular formula
- C13H20O
- Average molar mass
- 192.3 g/mol
- Monoisotopic mass
- 192.15141526
Overview
structure in first source
Names & identifiers
- Preferred name
- alpha-Damascone
- IUPAC
- 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-1-one
- English name
- 3-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
- Molecular formula
- C13H20O
- Molecular weight
- 192.3
Names & synonyms
DTXSID90880772RefChem:555689DTXCID501022131620-558-42-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-43052-87-5alpha-DamasconeFEMA No. 3659UP5JTZ982I.alpha.-Damascone1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-1-one31089-90-4
Show more names
3-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
SCHEMBL98371411-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-1-oneGCGZDUFEEQNVPR-UHFFFAOYSA-NNS001141281-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-1-one #1-(2,6,6-Trimethyl-cyclohex-2-enyl)-but-2-en-1-one (alpha-Damascone)
Database identifiers
- CAS
31089-90-4、43052-87-5- PubChem CID
- 520506
- DTXSID
DTXSID90880772- EC Number
- 620-558-4
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 271
Experimental & physicochemical properties
FragrancesFragrance Ingredient (alpha-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.928-0.938
Flavoring AgentsEU Flavoring substances
Solubility1 ml in 10 ml 95% alcohol (in ethanol)
Boiling Point90-100 °C
Refractive Index1.492-1.499
Physical Descriptioncolourless to pale yellow liquid with a fruity floral odour
Physicochemical properties
- Boiling point
- 259.7 · 259.7±29.0 °C(Predicted)
- Density
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
H302 (99.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 396 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Regulatory Information
Chemical: 2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
Regulation (EC) No 1831/2003 (amended)
2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Damascones: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 4 (99.5%)
Skin sensitisation - category 1
Chemistry & industry
Uses & manufacturing
Household ProductsInformation on 11 consumer products that contain Alpha-Damascone in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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