Basic information
- CAS
207399-18-6- Standard SMILES
CC(C)C1CC(=O)CC(=O)C1.O- InChIKey
JYJVWRORYGGPHA-UHFFFAOYSA-N- Molecular formula
- C9H16O3
- Average molar mass
- 172.22 g/mol
- Monoisotopic mass
- 172.10994437
Names & identifiers
- Preferred name
- 1,3-Cyclohexanedione, 5-(1-methylethyl)-, hydrate (1:?)
- IUPAC
- 5-propan-2-ylcyclohexane-1,3-dione;hydrate
- English name
- 5-Isopropylcyclohexane-1,3-dione hydrat
- Molecular formula
- C9H16O3
- Molecular weight
- 172.22154
Names & synonyms
207399-18-6RefChem:2182141,3-Cyclohexanedione, 5-(1-methylethyl)-, hydrate (1:?)5-Isopropylcyclohexane-1,3-dione hydrate1188265-05-5MFCD001508735-(propan-2-yl)cyclohexane-1,3-dione hydrate5-Isopropylcyclohexane-1,3-dione xhydrateSCHEMBL8470623SBB061952AKOS024015767PS-8660
Show more names
5-Isopropylcyclohexane-1,3-dione hydrat5-Isopropylcyclohexane-1,3-dionehydrate97%5-(Prop-2-yl)cyclohexane-1,3-dione hydrate, 1,3-Dioxo-5-isopropylcyclohexane hydrate
5-Isopropylcyclohexane-1,3-dionehydrate5-isopropylcyclohexane-1,3-dione;hydrateFI1825555-iso-propylcyclohexane-1,3-dione hydrate5-(isopropyl)cyclohexane-1,3-dione hydrate5-propan-2-ylcyclohexane-1,3-dione;hydrateCS-03336555-(methylethyl)cyclohexane-1,3-dione, hydrate
Database identifiers
- CAS
207399-18-6- PubChem CID
- 2736694
Properties
Computed structural properties
- Topological polar surface area
- 35.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 166
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 · P280-P302+P352-P362+P364
- HS Code
- 2914290090 · 2914290090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2914290090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P280-P302+P352-P362+P364
Chemistry & industry
Suppliers2 total
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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