Basic information
- CAS
68039-49-6- Standard SMILES
CC1=CC(C)C(C=O)CC1- InChIKey
MZZRKEIUNOYYDF-UHFFFAOYSA-N- Molecular formula
- C9H14O
- Average molar mass
- 138.21 g/mol
- Monoisotopic mass
- 138.10446507
Overview
See also: Vertocitral (annotation moved to).
Names & identifiers
- Preferred name
- 2,4-Dimethyl-3-cyclohexene carboxaldehyde
- IUPAC
- 2,4-dimethylcyclohex-3-ene-1-carbaldehyde
- English name
- 2,4-Dimethyl-3-cyclohexenecarboxaldehyde
- Molecular formula
- C9H14O
- Molecular weight
- 138.21
Names & synonyms
Show more names
Database identifiers
- CAS
68039-49-6、68737-61-1- PubChem CID
- 93375
- DTXSID
DTXSID5044574- ChEMBL
CHEMBL3185383- UNII
- 452GFV2AFS
- EC Number
- 268-264-1
- Nikkaji
- J24.534H
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 158
Experimental & physicochemical properties
Fragrances
Fragrance Ingredient (2,4-Dimethyl-3-cyclohexen-1-carboxaldehyde) -> IFRA transparency List
Fragrance Ingredient (Dimethylcyclohex-3-ene-1-carbaldehyde (isomer mixture)) -> IFRA transparency List
Physicochemical properties
- Melting point
- 85 · 85-90 °C
- Boiling point
- 196 °C · 196 °C(lit.)
- Density
- 0.933 g/mL · 0.933 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.473(lit.)
- Flash point
- 151 °F · 151 °F
- form
- clear liquid
- color
- Colorless to Almost colorless
- Odor
- 10 % · at 10.00 % in dipropylene glycol. green aldehydic leafy cortex tart floral peely
- Odor Type
- green
- Cosmetics Ingredients Functions
- TONICPERFUMINGFRAGRANCE
- LogP
- 2.67 · 2.67
- FDA UNII
- 452 GFV2AFS · 452GFV2AFS
- EPA Substance Registry System
- 3 · 3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl- (68039-49-6)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H227
- Precautionary statements
- 210 · P210-P264-P270-P280-P301+P312-P330-P370+P378-P403+P235-P501
- RIDADR
- 1993 · NA 1993 / PGIII
- WGK Germany
- 2 · 2
- TSCA
- TSCA listed
- HS Code
- 2912.29 · 2912.29.6090
Safety & regulation
GHS classification
GHS Classification
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 0.2% (4 of 2481) of reports.
Warning
H315 (99.8%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Regulatory Information
Chemical: 3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl-
Chemical: 3-Cyclohexene-1-carboxaldehyde, 2,4(or 3,5)-dimethyl-
3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Dimethylcyclohex-3-ene-1-carbaldehyde: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
Skin Irrit. 2 (99.8%)
Skin Sens. 1B
Safety data
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- NA 1993 / PGIII
- hs_code
- 2912.29.6090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H227
- Precautionary statements
- P210-P264-P270-P280-P301+P312-P330-P370+P378-P403+P235-P501
Chemistry & industry
Uses & manufacturing
Use Classification
Fragrance Ingredients
Fragrance Ingredients
Cosmetics -> Tonic
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl-: ACTIVE
3-Cyclohexene-1-carboxaldehyde, 2,4(or 3,5)-dimethyl-: ACTIVE
Applications
Uses2,4-Dimethyl-3-cyclohexenecarboxaldehyde is used in method for improving performance of fragrance or its mixture.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
Related reactions
Compound notes
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