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Pivalaldehyde

Pivalaldehyde structure

CAS No:
630-19-3
Formula:
C5H10O
Chemical Name:
Pivalaldehyde
Synonyms:
Propanal,2,2-dimethyl-;Pivalaldehyde;Pivaldehyde;2,2-Dimethylpropanal;Trimethylacetaldehyde;Neopentanal;Pivalic aldehyde;2,2-Dimethylpropionaldehyde;α,α-Dimethylpropionaldehyde;α,α-Dimethylpropanal;tert-Valeraldehyde;Neopentaldehyde;tert-Butylformaldehyde;2,2-Dimethylpropanaldehyde;tert-Pentanal;NSC 22043;tert-Butyraldehyde;2,2′-Dimethylpropanal
Categories:
Chemical Reagents > Organic Reagents

Description

Clear colorless liquid

Pivaldehyde is an organic compound, more specifically an aldehyde. Shown in the image is a line-angle representation of this organic aldehyde, whose systematic name, 2,2-dimethylpropanal, is based on the longest carbon chain (three carbons), ending in "-al" to indicate the aldehyde functionality, and where another descriptive synonym is trimethylacetaldehyde. Pivaldehyde is an example of an aldehyde with a sterically bulky R group, the tertiary-butyl group (with 3 methyl groups, at lower left in the image), attached to the carbonyl, >C=O. By definition, the other "group", R', is a hydrogen (H) atom, shown here pointing directly upward.

2,2-dimethylpropanal is a member of the class of propanals that is propanal substituted by two methyl groups at position 2. It is a member of propanals and a 2-methyl-branched fatty aldehyde.

Pivalaldehyde Basic Attributes

Molecular Weight：

86.13230

Exact Mass：

86.13

EC Number：

211-134-6

UNII：

SSC20260QW

NSC Number：

22043

DSSTox ID：

DTXSID2060888

HScode：

2912190090

Characteristics

PSA：

17.07000

XLogP3：

1.23140

Appearance：

clear slightly yellow liquid

Density：

0.771 g/cm³ @ Temp: 20 °C

Melting Point：

6 °C

Boiling Point：

77.5 °C

Flash Point：

-15ºC

Refractive Index：

1.3775-1.3795

Water Solubility：

H2O: negligible soluble

Storage Conditions：

2-8ºC

OH：

2.65e-11 cm3/molecule*sec

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 1989

wgk germany：

hazard class code：

R11

safety instructions：

S16

Marks：

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P210-P261

Hazard Statements：

H225-H315-H335

RIDADR：

UN 1989

GHS Classification：

|Danger|H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P312, P321, P332+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 63 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

pivaldehyde

Pivalaldehyde Use and Manufacturing

Uses

Commonly used building block in aldol condensation reactions.

Manufacturing Info：

Propanal, 2,2-dimethyl-: ACTIVE

Analysis Methods

Name	Column Shape	Active Phase(℃)	Retention index	Temperature Control	Method	Comments	Reference
Kovats' RI, non-polar column, isothermal	Capillary	HP-1	586.08	110.	isothermal	50. m/0.32 mm/1.05 μm	Héberger, K.Görgényi, M.Kowalska, T.Temperature dependence of Kováts indices in gas chromatography revisitedJ. Chromatogr. A2002, 973, 1-2, 135-142.
Kovats' RI, non-polar column, isothermal	Capillary	HP-1	580.50	30.	isothermal	50. m/0.32 mm/1.05 μm	Héberger, K.Görgényi, M.Kowalska, T.Temperature dependence of Kováts indices in gas chromatography revisitedJ. Chromatogr. A2002, 973, 1-2, 135-142.
Kovats' RI, non-polar column, isothermal	Capillary	HP-1	581.71	50.	isothermal	50. m/0.32 mm/1.05 μm	Héberger, K.Görgényi, M.Kowalska, T.Temperature dependence of Kováts indices in gas chromatography revisitedJ. Chromatogr. A2002, 973, 1-2, 135-142.
Kovats' RI, non-polar column, isothermal	Capillary	HP-1	583.28	70.	isothermal	50. m/0.32 mm/1.05 μm	Héberger, K.Görgényi, M.Kowalska, T.Temperature dependence of Kováts indices in gas chromatography revisitedJ. Chromatogr. A2002, 973, 1-2, 135-142.
Kovats' RI, non-polar column, isothermal	Capillary	HP-1	584.49	90.	isothermal	50. m/0.32 mm/1.05 μm	Héberger, K.Görgényi, M.Kowalska, T.Temperature dependence of Kováts indices in gas chromatography revisitedJ. Chromatogr. A2002, 973, 1-2, 135-142.

Computed Properties

Molecular Weight:86.13
XLogP3:1.1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:86.073164938
Monoisotopic Mass:86.073164938
Topological Polar Surface Area:17.1
Heavy Atom Count:6
Complexity:49.4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

4026-20-4

88919-73-7

Material

Acetic acid

Downstream Products

Toluene

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