5(Or 6)-methyl-7(or 8)-(1-methylethyl)bicyclo(2.2.2)oct-5-ene-2-carbaldehyde
Basic information
- CAS
68259-31-4- Standard SMILES
CC1=C2CC(C=O)C(C1)C(C(C)C)C2- InChIKey
BNAYNPKNDLTBTJ-UHFFFAOYSA-N- Molecular formula
- C13H20O
- Average molar mass
- 192.3 g/mol
- Monoisotopic mass
- 192.15141526
Overview
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Names & identifiers
- Preferred name
- 5(Or 6)-methyl-7(or 8)-(1-methylethyl)bicyclo(2.2.2)oct-5-ene-2-carbaldehyde
- IUPAC
- 5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-4-ene-2-carbaldehyde
- English name
- 5(or 6)-methyl-7(or 8)-(1-methylethyl)bicyclo[2.2.2]oct-5-ene-2-carbaldehyde
- Molecular formula
- C13H20O
- Molecular weight
- 192.3
Names & synonyms
5(or 6)-Methyl-7(or 8)-(1-methylethyl)bicyclo[2.2.2]oct-5-ene-2-carbaldehydeEINECS 269-522-65(Or 6)-methyl-7(or 8)-(1-methylethyl)bicyclo(2.2.2)oct-5-ene-2-carbaldehydeBicyclo(2.2.2)oct-5-ene-2-carboxaldehyde, 5(or 6)-methyl-7(or 8)-(1-methylethyl)-Bicyclo[2.2.2]oct-5-ene-2-carboxaldehyde, 5(or 6)-methyl-7(or 8)-(1-methylethyl)-RefChem:527555DTXCID8030978269-522-6DTXSID605240568259-31-45-methyl-7-propan-2-ylbicyclo[2.2.2]oct-4-ene-2-carbaldehydeSCHEMBL16424574
Show more names
isofreshal(5 or 6)-methyl-(7 o7-Formyl-8-isopropyl-2-methylbicyclo[2.2.2]-2-octene5(or 6)-methyl-7(or 8)-(1-methylethyl)bicyclo[2.2.2]oct-5-en...
BNAYNPKNDLTBTJ-UHFFFAOYSA-NNS00012742
Properties
Computed structural properties
- XLogP
- 2.2
- 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
- 275
Experimental & physicochemical properties
FragrancesFragrance Ingredient (5(Or 6)-Methyl-7(or 8)-(1-methylethyl)bicyclo[2.2.2]oct-5-ene-2-carbaldehyde) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 247 · 247-257℃ at 98.6-99.3kPa
- Density
- 0.963 g/cm3 · 0.963g/cm3 at 19.9℃
- vapor pressure
- 1.646 · 1.646-2.446Pa at 20-25℃
- form
- Liquid
- Odor
- 100 % · at 100.00 %. aldehydic fatty green metallic
- Odor Type
- aldehydic
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 4.07 · 4.07-4.24 at 25℃ and pH7
- EPA Substance Registry System
- 2.2 · Bicyclo[2.2.2]oct-5-ene-2-carboxaldehyde, 5(or 6)-methyl-7(or 8)-(1-methylethyl)- (68259-31-4)
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
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
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1544 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Bicyclo[2.2.2]oct-5-ene-2-carboxaldehyde, 5(or 6)-methyl-7(or 8)-(1-methylethyl)-
REACH registered substance: 5(or 6)-methyl-7(or 8)-(1-methylethyl)bicyclo[2.2.2]oct-5-ene-2-carbaldehyde (EC: 269-522-6)
Hazard Classes and CategoriesSkin Sens. 1B (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H411-H317
- REACH Registrations
- Active
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationBicyclo[2.2.2]oct-5-ene-2-carboxaldehyde, 5(or 6)-methyl-7(or 8)-(1-methylethyl)-: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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