Basic information
- CAS
20547-99-3- Standard SMILES
CC1CC(=O)CC(C)(C)C1=O- InChIKey
HVHHZSFNAYSPSA-UHFFFAOYSA-N- Molecular formula
- C9H14O2
- Average molar mass
- 154.21 g/mol
- Monoisotopic mass
- 154.09937969
Names & identifiers
- Preferred name
- 2,2,6-Trimethylcyclohexane-1,4-dione
- IUPAC
- 2,2,6-trimethylcyclohexane-1,4-dione
- English name
- 3,5,5-Trimethylcyclohexane-1,4-dione
- Molecular formula
- C9H14O2
- Molecular weight
- 154.21
Names & synonyms
2,2,6-trimethylcyclohexane-1,4-dioneDTXSID70942726RefChem:440795DTXCID201371117990-180-520547-99-32,2,6-TRIMETHYL-1,4-CYCLOHEXANEDIONE1,4-Cyclohexanedione, 2,2,6-trimethyl-2,6,6-Trimethyl-1,4-cyclohexanedione2,2,6-trimethyl-cyclohexane-1,4-dionexi-2,2,6-Trimethyl-1,4-cyclohexanedione1125-20-8
Show more names
Dihydrooxoisophorone1,4-Dioxo-3,3,5-trimethylcyclohexane3,5,5-Trimethylcyclohexane-1,4-dione
MFCD147082623,5,5-Trimethyl-1,4-cyclohexanedionedihydrooxophorone2,6,6-Trimethyl-1,4-cyclohexadioneorb3029151SCHEMBL1720186CHEBI:180432226-Trimethylcyclohexane-14-dione
Database identifiers
- CAS
20547-99-3- PubChem CID
- 30181
- DTXSID
DTXSID70942726- ChEBI
CHEBI:180432- EC Number
- 990-180-5
- Nikkaji
- J129.229C
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 204
Physicochemical properties
- Melting point
- 63 · 63-65℃
- Boiling point
- 236 ℃ · 236℃
- Density
- 0.976 · 0.976
- Flash point
- 86 ℃ · 86℃
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Sparingly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Off-White to Pale Yellow
Chemistry & industry
Suppliers21 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海常丰生物医药科技有限公司+86-021-61727342 13611721451 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
R&D Scientific Inc.+1-2266000236 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
河南威梯希化工科技有限公司0371-53370800 18037197114 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
北京迈瑞达科技有限公司010-82387566 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
重庆卡兰医药有限公司[email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
Guangzhou CATO Research Chemicals Inc.+86-020-81960175-617 18520203721 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
南京予善化工有限公司+86-025-025-85281586 18651653755 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Additional notes
DefinitionChEBI: Xi-2,2,6-Trimethyl-1,4-cyclohexanedione is a cyclic ketone.
Related reactions
3 records
Compound notes
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