Basic information
- CAS
23459-13-4- Standard SMILES
CC(C)(C)C(=O)CC=O- InChIKey
VLJKEQYDVMCGHW-UHFFFAOYSA-N- Molecular formula
- C7H12O2
- Average molar mass
- 128.17 g/mol
- Monoisotopic mass
- 128.08372962
Names & identifiers
- Preferred name
- 4,4-Dimethyl-3-oxopentanal
- IUPAC
- 4,4-dimethyl-3-oxopentanal
- English name
- 4,4-DIMETHYL-3-OXO-PENTANAL
- Molecular formula
- C7H12O2
- Molecular weight
- 128.17
Names & synonyms
4,4-Dimethyl-3-oxopentanal23459-13-44,4-Dimethyl-3-oxovaleraldehydePentanal, 4,4-dimethyl-3-oxo-UN4GQ6Z6JLDTXSID40178010RefChem:1069336DTXCID70100501245-672-84,4-DIMETHYL-3-OXO-PENTANALMFCD00042806EINECS 245-672-8
Show more names
SKL022PIVALOYLACETALDEHYDE3-Oxo-4,4-dimethylpentanal
Pentanal,4,4-dimethyl-3-oxo-UNII-UN4GQ6Z6JLSCHEMBL218237SCHEMBL465619SCHEMBL10497501VLJKEQYDVMCGHW-UHFFFAOYSA-NValeraldehyde, 4,4-dimethyl-3-oxo-AKOS009234517
Database identifiers
- CAS
23459-13-4- PubChem CID
- 90108
- DTXSID
DTXSID40178010- UNII
- UN4GQ6Z6JL
- EC Number
- 245-672-8
- Nikkaji
- J228.969E
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 119
Physicochemical properties
- Boiling point
- 165.4 · 165.4±23.0 °C(Predicted)
- Density
- 0.924 · 0.924±0.06 g/cm3(Predicted)
- pka
- 6.03 · 6.03±0.23(Predicted)
- FDA UNII
- 4 GQ6Z6JL · UN4GQ6Z6JL
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 2914409000 · 2914409000
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
- 2914409000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers7 total
常州金和生物科技有限公司18796930758 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
武汉泰凯塞科技有限公司027-86697669 13986148687 · [email protected]
武汉德拜技术有限公司18086626237 18086626237 · [email protected]
河南威梯希化工科技有限公司0371-53370800 18037197114 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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