3-Pentene-2-one

3-Pentene-2-one
Compound Structure:
Synonyms: 3-PENTEN-2-ONE;Methyl propenyl ketone;(E)-3-Penten-2-one;(E)-pent-3-en-2-one;625-33-2;Ethylidene acetone;3102-33-8;trans-3-Penten-2-One;2-Oxo-3-pentene;Methyl 1-propenyl ketone;pent-3-en-2-one;(3E)-pent-3-en-2-one;3-penten-2-one, (3E)-
Compound ID: NMPC-376
PubChem ID:

637920
Molecular Formula: C5H8O
Canonical SMILES: CC=CC(=O)C
InChIKey: LABTWGUMFABVFG-ONEGZZNKSA-N
About the compound:

(3E)-pent-3-en-2-one is classified as a methyl propenyl ketone with an (E)-configuration of the double bond. This compound holds a significant role as a key odorant responsible for imparting a chestnut-like aroma to green tea. Moreover, it serves as a flavoring agent and is also categorized as a plant metabolite and a volatile organic compound. Furthermore, 3-Penten-2-one is a naturally occurring substance found in various organisms, including Cichorium endivia and Mangifera indica. It contributes to the characteristic scent or flavor of these organisms and is considered a natural product.

GHS Hazard Statements

• H225 (11.13%): Highly Flammable liquid and vapor [Danger Flammable liquids]

• H312 (96.34%): Harmful in contact with skin [Warning Acute toxicity, dermal]

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

84.12 g/mol

XLogP3

0.5

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

1

Exact Mass

84.057514874 g/mol

Monoisotopic Mass

84.057514874 g/mol

Topological Polar Surface Area

17.1Ų

Heavy Atom Count

6

Formal Charge

0

Complexity

72

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

1

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Colorless liquid; [Alfa Aesar MSDS]

Boiling Point

122.5 °C

Density

0.860-0.865

Solubility 

slightly soluble in water; soluble in oil

Vapor Pressure

39.1 [mmHg]

Source: PubChem
Source Species: Tabebuia Rosea
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