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1-Hydroxy-2-butanone

1-Hydroxy-2-butanone structure

CAS No:
5077-67-8
Formula:
C4H8O2
Chemical Name:
1-Hydroxy-2-butanone
Synonyms:
2-Butanone,1-hydroxy-;1-Hydroxy-2-butanone;2-Oxobutanol;2-Oxobutan-1-ol
Categories:
Chemical Reagents > Organic Reagents

Description

Colorless liquid

Colourless liquid; Fruity aroma

1-hydroxybutan-2-one is a primary alpha-hydroxy ketone that is butane-1,2-diol in which the hydroxy group at position 2 has been formally oxidised to give the corresponding ketone. It derives from a butan-2-one and a butane-1,2-diol.

1-Hydroxy-2-butanone Basic Attributes

Molecular Weight：

88.106

Exact Mass：

88.11

EC Number：

225-790-6

UNII：

M57N50D82D

DSSTox ID：

DTXSID1063693

HScode：

2914400090

Characteristics

PSA：

37.3

XLogP3：

-0.2

Appearance：

Colourless liquid; Fruity aroma

Density：

1.0272 g/cm³ @ Temp: 20 °C

Melting Point：

15°C (estimate)

Boiling Point：

160 °C

Flash Point：

60ºC

Refractive Index：

1.411

Water Solubility：

Insoluble in water; soluble in diethyl ether

OH：

7.70e-12 cm3/molecule*sec

Safety Information

Packing level：

III

Hazard category：

3.2

Transport codes：

UN 1993

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, P501

Hazard Statements：

H226

GHS Classification：

|Warning|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 91 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

1-hydroxy-2-butanone

1-Hydroxy-2-butanone Use and Manufacturing

Methods of Manufacturing

General procedure: Oxidation of BDO reactions were performed in 30 mL glass tubesequipped with a reflux condenser using a general procedure. Typ-ically, catalysts (30 mg) were introduced in the tubes and then 3 vacuum/oxygen cycles were performed. A solution of BDO (0.1 M, 3 mL) was added and the mixture was put at the desired temper-ature under oxygen atmosphere and stirring (800 rounds min'1).At the end of the experiment, the tubes were cooled to roomtemperature and clear solutions were recovered by syringe filtra-tion or centrifugation. Experiments of high-pressure BDO oxidationwere performed in a Hastelloy C 35 mL reactor equipped with amechanical stirring. Typically, the catalyst (100 mg) and a solutionof BDO (0.1 M, 10 mL) were introduced to the reactor and 3 consecu-tive pressurization cycles with oxygen/evacuation were performed.Then, the oxygen pressure was adjusted to 10 bar and the mixturewas heated to the desired temperature under stirring (1300 rpm).At the end of the experiment, the reactor was cooled to room tem-perature, depressurized, and the clear solution was recovered bysyringe filtration. Analyses of the solutions were performed byHPLC using a Bio-Rad Aminex 87H column (5 mM H2SO4eluent, 0.5 mL/min, 30C) equipped with RI and UV ( = 210 nm) detec-tors and a GC-FID equipped with a Alltech EC-1000 column (30 m;0.53 mm; 1.2 m) using external calibration curves. GC'MS analy-sis were performed on a Varian CP3800-MS Saturn 2000 equippedwith a CP wax 58 (FFAP)CB column (25 m; 0.25 mm; 0.2 m).

Manufacturing Info：

2-Butanone, 1-hydroxy-: ACTIVE

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:88.11
XLogP3:-0.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:88.052429494
Monoisotopic Mass:88.052429494
Topological Polar Surface Area:37.3
Heavy Atom Count:6
Complexity:49.5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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1-HYDROXY-2-BUTANONE

CAS No.: 5077-67-8

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5077-67-8 1-hydroxybutan-2-one

CAS No.: 5077-67-8

Grade: Industrial Grade

Content: 95%

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