Basic information
- CAS
3682-91-5- Standard SMILES
CC(C)(O)CC(=O)CC(C)(C)O- InChIKey
GSKOWRJEBKQTKZ-UHFFFAOYSA-N- Molecular formula
- C9H18O3
- Average molar mass
- 174.24 g/mol
- Monoisotopic mass
- 174.12559443
Names & identifiers
- Preferred name
- 4-Heptanone, 2,6-dihydroxy-2,6-dimethyl-
- IUPAC
- 2,6-dihydroxy-2,6-dimethylheptan-4-one
- English name
- 2,6-dihydroxy-2,6-dimethylheptan-4-one
- Molecular formula
- C9H18O3
- Molecular weight
- 174.24
Names & synonyms
2,6-Dihydroxy-2,6-dimethylheptan-4-one3682-91-52,6-Dihydroxy-2,6-dimethyl-4-heptanoneTriacetone alcohol4-Heptanone, 2,6-dihydroxy-2,6-dimethyl-EINECS 222-968-5DTXSID2063133RefChem:523564DTXCID8039241222-968-52,6-Dihydroxy-2,6-dimethyl-heptan-4-oneMFCD00046578
Show more names
TRIACETONEDIOLQQA5MG626BSCHEMBL3673428GSKOWRJEBKQTKZ-UHFFFAOYSA-NAKOS006272918NS00030106
Database identifiers
- CAS
3682-91-5- PubChem CID
- 77259
- DTXSID
DTXSID2063133- UNII
- QQA5MG626B
- EC Number
- 222-968-5
- Nikkaji
- J24.214D
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 153
Physicochemical properties
- Melting point
- 57.25 °C · 57.25°C
- Boiling point
- 245.22 °C · 245.22°C (rough estimate)
- Density
- 1.0069 · 1.0069 (rough estimate)
- refractive index
- 1.43 · 1.4300 (estimate)
- EPA Substance Registry System
- 2 · 2,6-Dihydroxy-2,6-dimethyl-4-heptanone (3682-91-5)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
- 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.
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4-Heptanone, 2,6-dihydroxy-2,6-dimethyl-: INACTIVE
Suppliers5 total
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
陕西缔都医药有限责任公司81148925 17391631969 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海齐奥化工科技有限公司021-58892003 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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