Basic information
- CAS
17874-34-9- Standard SMILES
Cc1cc(C(C)(C)C)c2oc(=O)cc(C)c2c1- InChIKey
SIOLFBILQBRZOC-UHFFFAOYSA-N- Molecular formula
- C15H18O2
- Average molar mass
- 230.3 g/mol
- Monoisotopic mass
- 230.13067981
Names & identifiers
- Preferred name
- 2H-1-Benzopyran-2-one, 8-(1,1-dimethylethyl)-4,6-dimethyl-
- IUPAC
- 8-tert-butyl-4,6-dimethylchromen-2-one
- English name
- 8-tert-butyl-4,6-dimethyl-2-benzopyrone
- Molecular formula
- C15H18O2
- Molecular weight
- 230.3
Names & synonyms
17874-34-94,6-Dimethyl-8-tert-butylcoumarin2H-1-Benzopyran-2-one, 8-(1,1-dimethylethyl)-4,6-dimethyl-8-tert-Butyl-4,6-dimethylcoumarinEINECS 241-827-9COUMARIN, 8-tert-BUTYL-4,6-DIMETHYL-Coumarin, 4,6-dimethyl-8-(1,1-dimethylethy)-RefChem:4841638-tert-butyl-4,6-dimethylchromen-2-one8-tert-Butyl-4,6-dimethyl-2-benzopyroneCoumarin, 8-tert-butyl-4,6-dimethyl- (8CI); 8-(1,1-Dimethylethyl)-4,6-dimethyl-2H-1-benzopyran-2-one; 4,6-Dimethyl-8-tert-butylcoumarin; 8-(tert-Butyl)-4,6-dimethyl-2H-chromen-2-oneSCHEMBL4595598
Show more names
8-(1,1-Dimethylethyl)-4,6-dimethyl-2H-1-benzopyran-2-one4,6-Dimethyl-8-tert-butylcoumarin, 100 μg/mL in Acetonitrile
DTXSID90884992SIOLFBILQBRZOC-UHFFFAOYSA-N4,6-dimethyl-8-tert.-butylcoumarin8-tert-butyl-4,6-dimethyl coumarinMSK157150AKOS005158094DB-305310NS00125312
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 348
Experimental & physicochemical properties
FragrancesFragrance substance (4,6-Dimethyl-8-tert-butylcoumarin) -> IFRA amendment 40
Physicochemical properties
- Melting point
- 88 °C · 88 °C
- Boiling point
- 351.3 · 351.3±41.0 °C(Predicted)
- Density
- 1.056 · 1.056±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Dichloromethane (Very Slightly, Heated), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Off-White to Brown
- LogP
- 4.55 · 4.550 (est)
- EPA Substance Registry System
- 2 H-1-Benzopyran-2-one, · 2H-1-Benzopyran-2-one, 8-(1,1-dimethylethyl)-4,6-dimethyl- (17874-34-9)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: 2H-1-Benzopyran-2-one, 8-(1,1-dimethylethyl)-4,6-dimethyl-
2H-1-Benzopyran-2-one, 8-(1,1-dimethylethyl)-4,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
IFRA Fragrance Standards
4,6-Dimethyl-8-tert-butylcoumarin
2H-1-Benzopyran-2-one, 8-(1,1-dimethylethyl)-4,6-dimethyl-; Butolia
IFRA_STD_132.pdf
40
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Prohibition: This material should not be used as a fragrance ingredient
General Manufacturing Information2H-1-Benzopyran-2-one, 8-(1,1-dimethylethyl)-4,6-dimethyl-: INACTIVE
Applications
Uses4,6-Dimethyl-8-tert-butylcoumarin, is a substance found in musk fragrance, and thus can be used in the perfumery industry.
Uses8-tert-butyl-4,6-dimethyl-2-benzopyrone, is a substance found in musk fragrance, and thus can be used in the perfumery industry.
Suppliers12 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海艾梯西生物科技有限公司18721763493 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
成都标样生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…