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5-Hydroxy-2-pentanone

5-Hydroxy-2-pentanone structure

CAS No:
1071-73-4
Formula:
C5H10O2
Chemical Name:
5-Hydroxy-2-pentanone
Synonyms:
2-Pentanone,5-hydroxy-;5-Hydroxy-2-pentanone;γ-Acetopropanol;3-Acetyl-1-propanol;γ-Acetylpropyl alcohol;3-Acetopropanol;3-Acetylpropanol;γ-Acetopropyl alcohol;4-Oxo-1-pentanol;NSC 19158;NSC 33940;5-Hydroxy-n-pentan-2-one
Categories:
Organic Chemistry > Alcohols, Phenols, Phenol Alcohols

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Description

clear colorless liquid

5-Hydroxy-2-pentanone Basic Attributes

Molecular Weight：

102.13

Exact Mass：

102.13

EC Number：

213-994-8

NSC Number：

33940|19158

DSSTox ID：

DTXSID30147917

HScode：

29144000

Characteristics

PSA：

37.3

XLogP3：

-0.4

Appearance：

clear colorless liquid

Density：

1.007 g/cm³ @ Temp: 17 °C

Melting Point：

2.5°C (estimate)

Boiling Point：

209 °C

Flash Point：

200 °F

Refractive Index：

n 20/D 1.437(lit.)

Storage Conditions：

Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Vapor Pressure：

0.065mmHg at 25°C

Toxicity：

Oral-Rat LD50: 6750 mg/kg; Oral-Mouse LD50: 1960 mg/kg

Flammability characteristics：

Combustible in case of open flame, high temperature and strong oxidant; burning emits irritating smoke

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

37/39-26

RTECS Number：

UA4600000

Marks：

Storage features：

Complete packaging, light loading and unloading; warehouse ventilated, away from open flame, high temperature, and stored separately from oxidant

Stability/Shelf Life：

Stable under normal temperatures and pressures.

GHS Classification：

Not Classified

Toxicity

Toxicity class：

moderately toxic

Drug Information

MeSH Entry Terms：

acetopropyl alcohol

5-Hydroxy-2-pentanone Use and Manufacturing

Methods of Manufacturing

(1) It is obtained by the reaction of γ-butyrolactone and acetic acid at 350-390°C in the presence of a catalyst. The internal temperature of the reactor is 390°C, the molar ratio of materials is γ-butyrolactone:acetic acid:water=1:2:0.5, the feed rate of raw materials is 0.4L/h liter of catalyst, and the catalyst is alumina infiltrated with aqueous caustic soda. The reaction time is 153h. The conversion rate is 60%-64%, and the selectivity is 71%-80%. (2) In the presence of palladium chloride catalyst, 2-methylfuran is obtained by hydrogenolysis in acidic aqueous solution. The process is as follows: Put water, 2-methylfuran and 2-methyltetrahydrofuran in the hydrogenation tank in sequence. Palladium chloride and hydrochloric acid solution (important ratio is 2-methylfuran: 2-methyltetrahydrofuran: chloropalladium: hydrochloric acid=1:0.33:0.001:0.0042), airtight, and exclude air. Stir and pass hydrogen, control the temperature at 18-24°C, and the pressure at 47.5-237.5kPa, until no hydrogen is absorbed (the amount of hydrogen absorbed during the reaction decreases, and palladium chloride king aqueous solution can be added). The amount of hydrogen used is 6.039m3 per kilogram of 2-methylfuran. After the reaction, the palladium sludge is filtered off, and the filtrate is neutralized with sodium carbonate to pH=6-7. Filter, evaporate and distill the filtrate to recover 2-methyltetrahydrofuran, and collect fractions with an internal temperature of below 160°C to obtain levulinol. If the filtrate is distilled under reduced pressure, the 2-methyltetrahydrofuran is recovered to an internal temperature of 135°C/21.3kPa, and the material is cooled down to obtain levulinol. The purity of the industrial grade product is more than 90%. Raw material consumption quota: 2-methylfuran (>90%) 1200kg/t, hydrogen (>90%) 660kg/t, hydrochloric acid (industrial product) 12kg/t, palladium chloride (containing palladium>59%) 0.2kg/ t.

Uses

Pharmaceutical intermediate, mainly used for antimalarial chloroquine phosphate. It can also be used to produce vitamin B1.

Computed Properties

Molecular Weight:102.13
XLogP3:-0.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:102.068079557
Monoisotopic Mass:102.068079557
Topological Polar Surface Area:37.3
Heavy Atom Count:7
Complexity:59.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Sodium hydroxide

Alumina

2-Methylfuran

2-Methyltetrahydrofuran

Downstream Products

2-Pentanone

Acetaldehyde

Recommended Suppliers of 5-Hydroxy-2-pentanone

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3-Acetyl-1-propanol

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Shandong Airuike Chemical Co., Ltd. Contact Supplier

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Acetylated n-propanol CAS 1071-73-4

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