Basic information
- CAS
3720-22-7- Standard SMILES
CC1CCC(C)C(=O)O1- InChIKey
QVPKQLPQAUWJAE-UHFFFAOYSA-N- Molecular formula
- C7H12O2
- Average molar mass
- 128.17 g/mol
- Monoisotopic mass
- 128.08372962
Names & identifiers
- Preferred name
- 3,6-Dimethyloxan-2-one
- IUPAC
- 3,6-dimethyloxan-2-one
- English name
- Tetrahydro-3,6-dimethyl-2H-pyran-2-one
- Molecular formula
- C7H12O2
- Molecular weight
- 128.17
Names & synonyms
3,6-dimethyloxan-2-one3720-22-7DTXSID50958385RefChem:1066093DTXCID301002252TETRAHYDRO-3,6-DIMETHYL-2H-PYRAN-2-ONE3,6-Dimethyl-tetrahydropyran-2-one3,6-Dimethyltetrahydro-2H-pyran-2-one2H-Pyran-2-one, tetrahydro-3,6-dimethyl-2-methyl-hexane-5-olideSCHEMBL576472QVPKQLPQAUWJAE-UHFFFAOYSA-N
Show more names
3,4,5,6-Tetrahydro-3,6-dimethyl-2H-pyran-2-one
2-methyl-5-hydroxyhexanoic acid lactone3,6-Dimethyltetrahydro-2H-pyran-2-one #
Database identifiers
- CAS
3720-22-7- PubChem CID
- 19490
- DTXSID
DTXSID50958385- Nikkaji
- J146.117F
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 120
Physicochemical properties
- Boiling point
- 152 °C · 152 °C(Press: 50 Torr)
- Density
- 0.956 · 0.956±0.06 g/cm3(Predicted)
Chemistry & industry
Suppliers3 total
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
重庆福腾医药有限公司18696571988 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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