hept-2-enal | CAS No. 18829-55-5

hept-2-enal

Basic Information

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CAS Number

18829-55-5

Molecular Formula

C7H12O

Molecular Weight

112.17 g/mol

Basic Physical Properties

Melting Point

-53.35°C (estimate)

Boiling Point

90-91 °C/50 mmHg

Refractive Index

n20/D 1.450(lit.)

SMILES

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CCCCC=CC=O

InChI

InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3

InChIKey

NDFKTBCGKNOHPJ-UHFFFAOYSA-N

LogP

1.9317

Topological Polar Surface Area

17.07 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

74.5

Safety Information

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Hazard Statement

H226 Flammable liquid and vapor
Flammable liquids

H302 Harmful if swallowed
Acute toxicity, oral

H311 Toxic in contact with skin
Acute toxicity, dermal

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Hazard Class

Class 3.2 Class 3.2

Synonyms & References

English

(E)-Hept-2-enal
(2E)-2-Heptenal
(2E)-Heptenal
(e)-2-heptena
(E)-2-Heptenal
2-trans-Heptenal
3-Butylacrolein
beta-Butylacrolein
hept-(E)-2-enal
trans-2-Heptenal
trans-hept-2-en-1-al
FEMA 3165
2-HEPTENAL
T2 HEPTENAL
2-HEPTEN-1-AL
Hept-2(E)-enal

MDL Number

MFCD00007010

FAQ

What are the physical and chemical properties of hept-2-enal (CAS: 18829-55-5)?

Hept-2-enal (CAS: 18829-55-5) is a colorless liquid with a sharp odor. It has a molecular weight of 102.14 g/mol and a boiling point of 173°C. This compound is slightly soluble in water but miscible with most organic solvents. It is highly reactive due to the presence of an aldehyde group and an alkene double bond.

How is hept-2-enal (CAS: 18829-55-5) typically synthesized?

Hept-2-enal can be synthesized via the Wittig reaction from hept-2-ene and phosphorous ylide. It can also be prepared by the ozonolysis of hept-2-ene followed by reduction and hydrolysis. The synthesis typically yields high purity products with good selectivity.

What industries use hept-2-enal (CAS: 18829-55-5)?

Hept-2-enal (CAS: 18829-55-5) is used in the fragrance and flavor industry for its distinctive aroma. It also finds applications in the pharmaceutical industry as a precursor for the synthesis of certain drugs. Additionally, it is used in the formulation of electronic noses and as a reagent in organic synthesis.

What precautions should be taken when handling hept-2-enal (CAS: 18829-55-5)?

Proper personal protective equipment (PPE) is essential when handling hept-2-enal. Wear gloves, goggles, and a lab coat. Store it in a well-ventilated area and avoid contact with skin and eyes. In case of a spill, use appropriate spill cleanup materials and follow the safety data sheet (SDS) guidelines for disposal.