| Identification | More | [Name]
3,3-Dimethylbutyraldehyde | [CAS]
2987-16-8 | [Synonyms]
3,3-DIMETHYLBUTANAL
3,3-DIMETHYLBUTYRALDEHYDE
TERT-BUTYLACETALDEHYDE
Butanal, 3,3-dimethyl-
3,3-DIMETHYL-BUTYRALDEHYDE,97+%
3,3-Dimethylbutanal, tert-Butylacetaldehyde
3,3-Dimethylbutan-1-one | [EINECS(EC#)]
221-054-3 | [Molecular Formula]
C6H12O | [MDL Number]
MFCD00042807 | [Molecular Weight]
100.16 | [MOL File]
2987-16-8.mol |
| Chemical Properties | Back Directory | [Melting point ]
-72.5°C (estimate) | [Boiling point ]
104-106 °C (lit.) | [density ]
0.798 g/mL at 25 °C(lit.)
| [refractive index ]
n20/D 1.397(lit.)
| [Fp ]
51 °F
| [storage temp. ]
Inert atmosphere,Store in freezer, under -20°C | [solubility ]
Chloroform (Slightly), Ethyl Acetate (Slightly) | [form ]
Liquid | [color ]
Clear colorless | [Sensitive ]
Air & Moisture Sensitive | [BRN ]
1735829 | [Stability:]
Air Sensitive (Oxidize) | [InChI]
1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3 | [InChIKey]
LTNUSYNQZJZUSY-UHFFFAOYSA-N | [SMILES]
CC(C)(C)CC=O | [CAS DataBase Reference]
2987-16-8(CAS DataBase Reference) | [NIST Chemistry Reference]
3,3-Dimethylbutyraldehyde(2987-16-8) |
| Safety Data | Back Directory | [Symbol(GHS) ]
 
GHS02,GHS07 | [Signal word ]
Danger | [Hazard statements ]
H225-H315-H319-H335 | [Precautionary statements ]
P210-P302+P352-P305+P351+P338 | [Hazard Codes ]
F,Xi | [Risk Statements ]
R11:Highly Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S16:Keep away from sources of ignition-No smoking .
S23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) . | [RIDADR ]
UN 1989 3/PG 2
| [WGK Germany ]
3
| [F ]
10-23 | [HazardClass ]
3.1 | [PackingGroup ]
II | [HS Code ]
29121900 | [Storage Class]
3 - Flammable liquids | [Hazard Classifications]
Eye Irrit. 2
Flam. Liq. 2
Skin Irrit. 2
STOT SE 3 |
| Raw materials And Preparation Products | Back Directory | [Raw materials]
3,3-Dimethyl-1-butanol-->2-Chloro-2-methylpropane-->Vinyl acetate | [Preparation Products]
(3S,3'S,4'R,6'R,8'S,8'aR)-6-chloro-8'-(3-chloro-2-fluorophenyl)-6'-(2,2-dimethylpropyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione-->6-tert-Butyl-3H-thieno[2,3-d]pyrimidin-4-one-->Ethyl 5-(tert-butyl)-2-methyl-3-furoate-->2-Amino-5-tert-butyl-thiophene-3-carboxylic acid ethyl ester-->3-hydroxy-5,5-dimethylhexanoic acid-->methyl 2-amino-5-tert-butylthiophene-3-carboxylate |
| Hazard Information | Back Directory | [Chemical Properties]
Colorless to light yellow liquid | [Uses]
3,3-Dimethylbutyraldehyde is an intermediate used to prepare spiro-oxindoles as potent, specific small-molecule Inhibitors of the MDM2-p53 Interaction. | [Preparation]
3,3-dimethylbutanal is prepared from 3,3-dimethylbutanol obtained by reduction of the corresponding carboxylic acid or 1,2-epoxy-3,3-dimethylbutane, or by hydrolysis of 1-halo-3,3-dimethylbutane. | [References]
[1] SETRAK K. TANIELYAN Robert L A. Synthesis of 3,3-Dimethylbutanol and 3,3-Dimethylbutanal, Important Intermediates in the Synthesis of Neotame[J]. Topics in Catalysis, 2012, 55 7-10: 625-630. DOI:10.1007/s11244-012-9841-z.
[2] JOVAN M. TADI?*. Photochemistry and Photophysics of n-Butanal, 3-Methylbutanal, and 3,3-Dimethylbutanal: Experimental and Theoretical Study[J]. The Journal of Physical Chemistry A, 2011, 116 24: 5830-5839. DOI:10.1021/jp208665v.
[3] SARA M. ASCHMANN Roger A Janet Arey. Kinetics and Products of the Reactions of OH Radicals with 4,4-Dimethyl-1-pentene and 3,3-Dimethylbutanal at 296 ± 2 K[J]. The Journal of Physical Chemistry A, 2010, 114 18: 5810-5816. DOI:10.1021/jp101893g. |
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