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4-Hydroxy-3-hexanone

4-Hydroxy-3-hexanone structure

CAS No:
4984-85-4
Formula:
C6H12O2
Chemical Name:
4-Hydroxy-3-hexanone
Synonyms:
3-Hexanone,4-hydroxy-;4-Hydroxy-3-hexanone;Propionoin;Propioin;3-Hydroxy-4-hexanone;Ethyl α-hydroxypropyl ketone;(±)-4-Hydroxy-3-hexanone;NSC 23087;52217-03-5
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

4-hydroxyhexan-3-one is a hexanone that is hexan-3-one substituted by a hydroxy group at position 4. It is a secondary alcohol, a secondary alpha-hydroxy ketone and a hexanone.

4-Hydroxy-3-hexanone Basic Attributes

Molecular Weight：

116.158

Exact Mass：

116.16

EC Number：

225-637-3

NSC Number：

23087

HScode：

2914400090

Characteristics

PSA：

37.30000

XLogP3：

0.63

Density：

0.056 g/cm³ @ Temp: 31 °C

Melting Point：

-3.75°C (estimate)

Boiling Point：

64 °C

Flash Point：

59.3±11.0 °C

Refractive Index：

1.425

Safety Information

Transport codes：

UN 1993C 3 / PGIII

hazard class code：

36/37/38

safety instructions：

S26-S36/37/39

Marks：

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P312, P302+P352, P303+P361+P353, P304+P312, P304+P340, P312, P322, P330, P363, P370+P378, P403+P235, P501

Hazard Statements：

H226

GHS Classification：

|Warning|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P312, P302+P352, P303+P361+P353, P304+P312, P304+P340, P312, P322, P330, P363, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

4-hydroxy-3-hexanone

4-Hydroxy-3-hexanone Use and Manufacturing

Use Classification：

Food additives -> Flavoring Agents|Fatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:116.16
XLogP3:0.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:116.083729621
Monoisotopic Mass:116.083729621
Topological Polar Surface Area:37.3
Heavy Atom Count:8
Complexity:78.6
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 4984-85-4

Grade: Pharmaceutical Grade

Content: 97%

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