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2,3-Heptanedione

2,3-Heptanedione structure

CAS No:
96-04-8
Formula:
C7H12O2
Chemical Name:
2,3-Heptanedione
Synonyms:
2,3-Heptanedione;Acetylvaleryl;Valerylacetyl;NSC 31668;Heptan-2,3-dione
Categories:
Flavors and Fragrances > Synthetic Fragrances

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Description

yellowish liquid

2,3-Heptanedione is an alpha-diketone.

2,3-Heptanedione Basic Attributes

Molecular Weight：

128.17

Exact Mass：

128.17

BRN：

1700989

EC Number：

202-472-5

UNII：

DK55DDE86P

NSC Number：

31668

DSSTox ID：

DTXSID4059128

HScode：

2914190090

Characteristics

PSA：

34.1

XLogP3：

0.26

Appearance：

yellowish liquid

Density：

0.9241 g/cm³ @ Temp: 20 °C

Boiling Point：

46 °C @ Press: 13 Torr

Flash Point：

105 °F

Refractive Index：

1.414

Water Solubility：

slightly soluble in water; soluble in alcohol

Storage Conditions：

Refrigerator

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 1224 3/PG 3

wgk germany：

hazard class code：

safety instructions：

S23-S24/25

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P261, P272, P280, P302+P352, P303+P361+P353, P321, P333+P313, 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, P272, P280, P302+P352, P303+P361+P353, P321, P333+P313, P363, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 1491 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2,3-Heptanedione Use and Manufacturing

Methods of Manufacturing

It is synthesized from butyl acetoacetate and ethyl butanone or methylpentanone.

Uses

Spices for food. Mainly used in flavors such as cream, cheese, nuts, rum.

Manufacturing Info：

2,3-Heptanedione: ACTIVE

Use Classification：

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

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:128.17
XLogP3:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:128.083729621
Monoisotopic Mass:128.083729621
Topological Polar Surface Area:34.1
Heavy Atom Count:9
Complexity:116
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 2,3-Heptanedione

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Learn More Other Chemicals

2,3-Heptanedione

SDS

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