3,3-Dimethyl-2-oxobutanal
Basic information
- CAS
4480-47-1- Standard SMILES
CC(C)(C)C(=O)C=O- InChIKey
ASONUAQLGIPYMA-UHFFFAOYSA-N- Molecular formula
- C6H10O2
- Average molar mass
- 114.14 g/mol
- Monoisotopic mass
- 114.06807956
Names & identifiers
- Preferred name
- 3,3-Dimethyl-2-oxobutanal
- IUPAC
- 3,3-dimethyl-2-oxobutanal
- English name
- AKOS AKM00108
- Molecular formula
- C6H10O2
- Molecular weight
- 114.14
Names & synonyms
3,3-Dimethyl-2-oxobutanalRefChem:485518844-842-44480-47-1AKOS AKM00108t-butylglyoxaltert-Butyl Glyoxaltert-Butylglyoxal3,3-dimethyl-2-oxo-butanaltert.-butylglyoxalNSC409966SCHEMBL795943
Show more names
NSC 409966Butanal, 3,3-dimethyl-2-oxo-
3,3-Dimethyl-2-oxobutanal #SCHEMBL1771938DTXSID30325394MFCD01194237AKOS004907019AB08363NSC-409966DB-082378
Database identifiers
- CAS
4480-47-1- PubChem CID
- 349972
- DTXSID
DTXSID30325394- EC Number
- 844-842-4
- Nikkaji
- J526.751J
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 108
Physicochemical properties
- Melting point
- 91 · 91-92 °C
- Boiling point
- 112 · 112-115 °C
- Density
- 0.935 · 0.935±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C, · -20°C, stored under nitrogen
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Usestert-Butyl Glyoxal can be useful in the preparation of phenylimidazoles via three-component reaction of oxoaldehydes, guanidines and 1,3-dicarbonyl compounds and further photocyclization into phenanthro[9,10-d]imidazolones.
Upstream & downstream products
Downstream products
Related reactions
6 records
Compound notes
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