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Ligustral

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Name

Ligustral

EINECS 268-264-1
CAS No. 68039-49-6 Density 0.957 g/cm3
PSA 17.07000 LogP 2.17770
Solubility N/A Melting Point 85-90 °C
Formula C9H14O Boiling Point 189.2 °C at 760 mmHg
Molecular Weight 138.21 Flash Point 61 °C
Transport Information N/A Appearance colorless or very pale yellow liquid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 68039-49-6 (2,4-DIMETHYL-3-CYCLOHEXENECARBOXALDEHYDE) Hazard Symbols N/A
Synonyms

3-Cyclohexene-1-carboxaldehyde,2,4-dimethyl-;(Z)-VertocitralC;2,4-Dimethyl-3-cyclohexene-1-carboxaldehyde;2,4-Dimethyl-3-cyclohexenecarboxaldehyde;2,4-Dimethyl-3-cyclohexenylcarbaldehyde;Cyclal C;Ligustral;Tricyclal;Triplal;Tripral;Zestover;

Article Data 10

Ligustral Chemical Properties

Molecule structure of 3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl- (CAS NO.68039-49-6):

IUPAC Name: 2,4-Dimethylcyclohex-3-ene-1-carbaldehyde 
Molecular Weight: 138.20686 g/mol
Molecular Formula: C9H14
Density: 0.957 g/cm3 
Boiling Point: 189.2 °C at 760 mmHg 
Flash Point: 61 °C
Index of Refraction: 1.511
Molar Refractivity: 43.29 cm3
Molar Volume: 144.2 cm3
Polarizability: 17.16×10-24 cm3
Surface Tension: 34.4 dyne/cm 
Enthalpy of Vaporization: 42.54 kJ/mol
Vapour Pressure: 0.578 mmHg at 25 °C
XLogP3-AA: 1.4
H-Bond Acceptor: 1
Rotatable Bond Count: 1
Tautomer Count: 2
Exact Mass: 138.104465
MonoIsotopic Mass: 138.104465
Topological Polar Surface Area: 17.1
Heavy Atom Count: 10
Complexity: 158
Canonical SMILES: CC1C=C(CCC1C=O)C
InChI: InChI=1S/C9H14O/c1-7-3-4-9(6-10)8(2)5-7/h5-6,8-9H,3-4H2,1-2H3
InChIKey: MZZRKEIUNOYYDF-UHFFFAOYSA-N
EINECS: 268-264-1
Product Categories: ALDEHYDE; Aroma Chemicals; Alphabetical Listings; C-D; Flavors and Fragrances

Ligustral Uses

 3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl- (CAS NO.68039-49-6) is used for flavor flavoring.

Ligustral Safety Profile

WGK Germany: 2

Ligustral Specification

 3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl- (CAS NO.68039-49-6) is also named as 2,4-Dimethyl-3-cyclohexene carboxaldehyde ; 3-Cyclohexenene-1-carboxaldehyde, 2,4-dimethyl ; 4-Formyl-1,3-dimethylcyclohex-1-ene . 3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl- (CAS NO.68039-49-6) is colorless or very pale yellow liquid.

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