4'-tert-Butyl-2',6'-dimethylacetophenone
Basic information
- CAS
2040-10-0- Standard SMILES
CC(=O)c1c(C)cc(C(C)(C)C)cc1C- InChIKey
JNHLHPMTMTYLCP-UHFFFAOYSA-N- Molecular formula
- C14H20O
- Average molar mass
- 204.31 g/mol
- Monoisotopic mass
- 204.15141526
Names & identifiers
- Preferred name
- 4'-tert-Butyl-2',6'-dimethylacetophenone
- IUPAC
- 1-(4-tert-butyl-2,6-dimethylphenyl)ethanone
- English name
- 4'-tert-Butyl-2',6'-dimethylacetophenone
- Molecular formula
- C14H20O
- Molecular weight
- 204.31
Names & synonyms
2040-10-04'-tert-Butyl-2',6'-dimethylacetophenoneEthanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]-Acetophenone, 4'-tert-butyl-2',6'-dimethyl-DTXSID9047120UNII-UN0DL0NR1UUN0DL0NR1U4-tert-butyl-2,6-dimethylacetophenoneEINECS 218-037-8NSC 15340NSC-15340F-17LOP
Show more names
ORINOXORINOX(TM)labdanum ethanoneTIMTEC-BB SBB0078454′-tert-Butyl-2′,6′-dimethylacetophenon2',6'-Dimethyl-4'-tert-butylacetophenone1-(4-tert-butyl-2,6-dimethylphenyl)ethanone1-(4-tert-butyl-2,6-dimethyl-phenyl)ethanone
Ethanone, 1-(4-(1,1-dimethylethyl)-2,6-dimethylphenyl)-DTXCID70271204-t-Butyl-2,6-dimethylacetophenoneRefChem:96091Acetophenone, 4'-tert-butyl-2',6'-dimethyl-(8CI)218-037-8InChI=1/C14H20O/c1-9-7-12(14(4,5)6)8-10(2)13(9)11(3)15/h7-8H,1-6HJNHLHPMTMTYLCP-UHFFFAOYSA-N
Database identifiers
- CAS
2040-10-0- PubChem CID
- 74879
- DTXSID
DTXSID9047120- ChEMBL
CHEMBL3184068- UNII
- UN0DL0NR1U
- EC Number
- 218-037-8
- Nikkaji
- J60.318J
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 224
Experimental & physicochemical properties
FragrancesFragrance Ingredient (4'-tert-Butyl-2',6'-dimethylacetophenone) -> IFRA transparency List
Physicochemical properties
- Melting point
- 47 · 47-49 °C(lit.)
- Boiling point
- 150 °C20 · 150 °C20 mm Hg(lit.)
- Density
- 0.9463 · 0.9463 (rough estimate)
- refractive index
- 1.5397 · 1.5397 (estimate)
- form
- solid
- Odor
- 10 % · at 10.00 % in dipropylene glycol. strong dry woody labdanum rose musk orangeflower
- Odor Type
- woody
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C14H20O/c1-9-7-12(14(4,5)6)8-10(2)13(9)11(3)15/h7-8H,1-6H3
- InChIKey
- JNHLHPMTMTYLCP-UHFFFAOYSA-N
- SMILES
- CC(=O)c1c(C)cc(cc1C)C(C)(C)C
- LogP
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P280, P301+P316, P302+P352, P317, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1582 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: Ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]-
4â²-tert-Butyl-2â²,6â²-dimethylacetophenone: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H312-H301
- Precautionary statements
- P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Uses & manufacturing
Household ProductsInformation on 1 consumer products that contain Tert-Butyl Dimethyl Acetophenone in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing InformationEthanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]-: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…