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Ethyl 3-oxohexanoate

Ethyl 3-oxohexanoate structure

CAS No:
3249-68-1
Formula:
C8H14O3
Chemical Name:
Ethyl 3-oxohexanoate
Synonyms:
Hexanoic acid,3-oxo-,ethyl ester;Caproic acid,β-oxo-,ethyl ester;Ethyl 3-oxohexanoate;Ethyl α-butyrylacetate;Ethyl butyrylacetate;Ethyl butyroacetate;3-Oxohexanoic acid ethyl ester;Ethyl butyroylacetate;Ethyl 3-ketohexanoate;NSC 42868;Ethyl 3-propyl-3-oxopropanoate;Butyrylacetic acid ethyl ester
Categories:
Flavors and Fragrances > Synthetic Fragrances

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Description

colourless liquid Ethyl 3-oxohexanoate has a slightly fatty odor.

colourless liquid with fruity, slightly fatty odour

Ethyl 3-oxohexanoate is a fatty acid ethyl ester. It derives from a 3-oxohexanoic acid.

Ethyl 3-oxohexanoate Basic Attributes

Molecular Weight：

158.19

Exact Mass：

158.20

BRN：

507689

EC Number：

221-835-9

UNII：

8Q1AHG710E

NSC Number：

42868

DSSTox ID：

DTXSID00186217

HScode：

29183000

Characteristics

PSA：

43.4

XLogP3：

1.1

Appearance：

Clear colorless Liquid

Density：

1.0168 g/cm³ @ Temp: 20 °C

Melting Point：

-44°C

Boiling Point：

139-140 °C @ Press: 24 Torr

Flash Point：

173 °F

Refractive Index：

1.421

Water Solubility：

H2O: IMMISCIBLE

Storage Conditions：

Store below +30°C.

Safety Information

Transport codes：

NA 1993 / PGIII

wgk germany：

safety instructions：

24/25

RTECS Number：

MO8420500

Stability/Shelf Life：

Stable. Incompatible with strong oxidizing agents.

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

Not Classified

Ethyl 3-oxohexanoate Use and Manufacturing

Methods of Manufacturing

Condensate with diethyl malonate and propionyl chloride, and then decarboxylate the product.

Uses

Intermediate for the treatment of hyperthyroidism propylthiouracil.

Use Classification：

Food additives -> Flavoring Agents

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:158.19
XLogP3:1.1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:6
Exact Mass:158.094294304
Monoisotopic Mass:158.094294304
Topological Polar Surface Area:43.4
Heavy Atom Count:11
Complexity:140
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Diethyl carbonate

2-Pentanone

Butanal

Ethanol

Ethyl bromide

Downstream Products

2-Pentanone

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CAS No.: 3249-68-1

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Ethyl 3-oxohexanoate3249-68-1

CAS No.: 3249-68-1

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Guide of Ethyl 3-oxohexanoate

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Material
Downstream Products
Recommended Suppliers
Learn More Other Chemicals

Ethyl 3-oxohexanoate

SDS

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