1-(2,4-Dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one
Basic information
- CAS
69929-17-5- Standard SMILES
CC1=CC(C)C(C(=O)C(C)(C)C)CC1- InChIKey
ALXMEIMLYKTBHU-UHFFFAOYSA-N- Molecular formula
- C13H22O
- Average molar mass
- 194.31 g/mol
- Monoisotopic mass
- 194.16706532
Overview
structure in first source
Names & identifiers
- Preferred name
- 1-(2,4-Dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one
- IUPAC
- 1-(2,4-dimethylcyclohex-3-en-1-yl)-2,2-dimethylpropan-1-one
- English name
- 1-(2,4-dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one
- Molecular formula
- C13H22O
- Molecular weight
- 194.31
Names & synonyms
1-(2,4-Dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-oneRefChem:7399769929-17-51-(2,4-Dimethyl-3-cyclohexen-1-yl)-2,2-dimethyl-1-propanone1-(2,4-dimethylcyclohex-3-en-1-yl)-2,2-dimethylpropan-1-one1-Propanone, 1-(2,4-dimethyl-3-cyclohexen-1-yl)-2,2-dimethyl-15047ZP82FEINECS 274-223-9UNII-15047ZP82Fchrysanthemum ketoneSCHEMBL272826DTXSID30867860
Show more names
1-(2,4-Dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-on1-(2,4-dimethyl-3-cyclohexen-1-yl)-2,2-dimethyl-1-propanon
ALXMEIMLYKTBHU-UHFFFAOYSA-NNS00012288Q27251663
Database identifiers
- CAS
69929-17-5- PubChem CID
- 112185
- DTXSID
DTXSID30867860- UNII
- 15047ZP82F
- EC Number
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 255
Experimental & physicochemical properties
FragrancesFragrance Ingredient (1-(2,4-Dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 258 ℃ · 258℃
- Density
- 0.889 · 0.889
- Flash point
- 100 ℃ · 100℃
- Odor
- 100 % · at 100.00 %. herbal floral chrysanthemum grapefruit
- Odor Type
- herbal
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 3.987 · 3.987 (est)
- FDA UNII
- 15047 ZP82F · 15047ZP82F
- EPA Substance Registry System
- 1 · 1-Propanone, 1-(2,4-dimethyl-3-cyclohexen-1-yl)-2,2-dimethyl- (69929-17-5)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H315
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
This chemical does not meet GHS hazard criteria for 9.7% (11 of 113) of reports.
Warning
H315 (90.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 113 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1-Propanone, 1-(2,4-dimethyl-3-cyclohexen-1-yl)-2,2-dimethyl-
1-Propanone, 1-(2,4-dimethyl-3-cyclohexen-1-yl)-2,2-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (90.3%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information1-Propanone, 1-(2,4-dimethyl-3-cyclohexen-1-yl)-2,2-dimethyl-: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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