Basic information
- CAS
68039-48-5- Standard SMILES
CC1=CC(C)CC(C=O)C1- InChIKey
ZHDQGHCZWWDMRS-UHFFFAOYSA-N- Molecular formula
- C9H14O
- Average molar mass
- 138.21 g/mol
- Monoisotopic mass
- 138.10446507
Names & identifiers
- Preferred name
- 3,5-Dimethyl-3-cyclohexene carboxaldehyde
- IUPAC
- 3,5-dimethylcyclohex-3-ene-1-carbaldehyde
- English name
- TRIVERTAL
- Molecular formula
- C9H14O
- Molecular weight
- 138.21
Names & synonyms
3,5-Dimethylcyclohex-3-ene-1-carbaldehyde68039-48-53,5-ivy carbaldehyde3,5-Dimethyl-3-cyclohexene carboxaldehyde3-Cyclohexene-1-carboxaldehyde, 3,5-dimethyl-3,5-Dimethyl-3-cyclohexenecarboxaldehydeAGRUMEN ALDEHYDEEINECS 268-263-6NSC-4808440636QR86EDTXSID4052390NSC 48084
Show more names
CYCLAL CTRIVERTAL5-Formyl-1,3-dimethylcyclohex-1-ene1-Formyl-3,5-dimethyl-3-cyclohexene
FEMA NO. 4505, 3,5-DIMETHYL-3,5-dimethyl-3-cyclohexene-1-carboxaldehyde3,5-DIMETHYL-3-CYCLOHEXENYLCARBALDEHYDE3,5-DIMETHYLCYCLOHEX-3-ENECARBOXALDEHYDERefChem:486971DTXCID4030962(+-)-3,5-DIMETHYL-3-CYCLOHEXENE CARBOXALDEHYDE3,5-DIMETHYL-3-CYCLOHEXENE CARBOXALDEHYDE, (+-)-
Database identifiers
- CAS
68039-48-5- PubChem CID
- 97854
- DTXSID
DTXSID4052390- UNII
- 40636QR86E
- EC Number
- 268-263-6
- Nikkaji
- J68.881I
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
FragrancesFragrance Ingredient (3,5-Dimethylcyclohex-3-ene-1-carbaldehyde) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 196 °C · 196 °C(lit.)
- Density
- 0.936 g/mL · 0.936 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.473(lit.)
- Flash point
- 151 °F · 151 °F
- Odor
- 100 % · at 100.00 %. fresh green herbal citric soapy clean
- Odor Type
- green
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 2.67 · 2.67
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 40636 QR86E · 40636QR86E
- EPA Substance Registry System
- 3 · 3-Cyclohexene-1-carboxaldehyde, 3,5-dimethyl- (68039-48-5)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 412 · H412-H317-H315-H319
- Precautionary statements
- 273 · P273-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
- WGK Germany
- -
- TSCA
- TSCA listed
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)
Warning
H312 (11.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P317, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Chemical: 3-Cyclohexene-1-carboxaldehyde, 3,5-dimethyl-
3-Cyclohexene-1-carboxaldehyde, 3,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 3-Cyclohexene-1-carboxaldehyde, 3,5-dimethyl-: Environment tier I assessment
Hazard Classes and Categories
Acute Tox. 4 (11.8%)
Skin Sens. 1B
Safety data
- wgk
- -
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H412-H317-H315-H319
- Precautionary statements
- P273-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information3-Cyclohexene-1-carboxaldehyde, 3,5-dimethyl-: ACTIVE
Suppliers4 total
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
常州安奈凯医药科技有限公司+86-0519-8359-8696 · [email protected]
BOC Sciences[email protected]
重庆卡兰医药有限公司[email protected]
Related reactions
1 records
Compound notes
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