Basic information
- CAS
29214-57-1- Standard SMILES
CC(=O)CCC(C(C)=O)C(C)=O- InChIKey
RQZJIXZNJBCGQC-UHFFFAOYSA-N- Molecular formula
- C9H14O3
- Average molar mass
- 170.21 g/mol
- Monoisotopic mass
- 170.0942943
Names & identifiers
- Preferred name
- 3-Acetylheptane-2,6-dione
- IUPAC
- 3-acetylheptane-2,6-dione
- English name
- 3-acetylheptane-2,6-dione
- Molecular formula
- C9H14O3
- Molecular weight
- 170.21
Names & synonyms
3-Acetylheptane-2,6-dione29214-57-12,6-Heptanedione,3-acetyl-2,6-Heptanedione, 3-acetyl-3-Acetyl-2,6-heptanedioneEINECS 249-517-5NSC1113243-acetyl-2,6-heptandione5-acetyl-2,6-heptanedione3-acetyl-heptane-2,6-dione3-Acetyl-2,6-heptanedione #SCHEMBL1406339
Show more names
3-(3-Oxobutyl)-2,4-pentanedione
DTXSID50183473MFCD00048225AKOS006274591NSC 111324NSC-111324AS-58967DS-008679CS-0359713
Database identifiers
- CAS
29214-57-1- PubChem CID
- 98352
- DTXSID
DTXSID50183473- EC Number
- 249-517-5
- Nikkaji
- J250.803F
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 51.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 192
Physicochemical properties
- Boiling point
- 97 · 97-101 °C(Press: 0.8 Torr)
- Density
- 1.008 · 1.008±0.06 g/cm3(Predicted)
- pka
- 10.16 · 10.16±0.59(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers6 total
北京亿思研科技开发中心010-56645598 13366904824 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
Related reactions
2 records
Compound notes
Loading…