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Hydroxypivalaldehyde

Hydroxypivalaldehyde structure

CAS No:
597-31-9
Formula:
C5H10O2
Chemical Name:
Hydroxypivalaldehyde
Synonyms:
Propanal,3-hydroxy-2,2-dimethyl-;Hydracrylaldehyde,2,2-dimethyl-;3-Hydroxy-2,2-dimethylpropanal;Pentaaldol;2,2-Dimethyl-3-hydroxypropanal;α,α-Dimethyl-β-hydroxypropionaldehyde;2,2-Dimethyl-3-hydroxypropionaldehyde;Hydroxypivalaldehyde;2-(Hydroxymethyl)-2-methylpropanal;Hydroxypivaldehyde;3-Hydroxy-2,2-dimethylpropionaldehyde;3-Hydroxypivalaldehyde;Pentaldol;2-(Hydroxymethyl)isobutyraldehyde
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Hydroxypivalaldehyde Basic Attributes

Molecular Weight：

102.13200

Exact Mass：

102.13

EC Number：

209-895-4

UNII：

6DK0IR9LLR

NSC Number：

91821

DSSTox ID：

DTXSID9027231

HScode：

2912491000

Characteristics

PSA：

37.30000

XLogP3：

-0.1

Density：

0.964g/cm3

Melting Point：

30-33 °C

Boiling Point：

78-85 °C @ Press: 4 Torr

Flash Point：

60.3ºC

Refractive Index：

1.421

Water Solubility：

0.47 M

Safety Information

Precautionary statement(s)：

P264, P280, P305+P351+P338, P33, P313

Hazard Statements：

H319

GHS Classification：

|Warning|H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]|P264, P280, P305+P351+P338, and P337+P313|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory.

Hydroxypivalaldehyde Use and Manufacturing

Methods of Manufacturing

ALDOL CONDENSATION OF ISOBUTYRALDEHYDE WITH FORMALDEHYDE

Uses

3-Hydroxy-2,2-dimethylpropanal is used to prepare 4,1-benzoxazepines as squalene synthase inhibitors and their inhibition of cholesterol synthesis. It is also used to prepare chiral cyanohydrins.

Production

(1977) AT LEAST 4.5X10+9 G (CAPTIVE PRODN)|(1981) No Data

Manufacturing Info：

Propanal, 3-hydroxy-2,2-dimethyl-: ACTIVE

Computed Properties

Molecular Weight:102.13
XLogP3:-0.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:102.068079557
Monoisotopic Mass:102.068079557
Topological Polar Surface Area:37.3
Heavy Atom Count:7
Complexity:66.5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Neopentyl glycol

Formaldehyde

Methanol

Hydrochloric acid

Sulfuric acid

Isobutyraldehyde

Downstream Products

Neopentyl glycol

Formic acid

Isobutyric acid

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