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6784-13-0

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Basic Information
CAS No.: 6784-13-0
Name: beta,4-dimethylcyclohex-3-ene-1-propan-1-al
Article Data: 6
Molecular Structure:
Molecular Structure of 6784-13-0 (beta,4-dimethylcyclohex-3-ene-1-propan-1-al)
Formula: C11H18O
Molecular Weight: 166.263
Synonyms: 3-Cyclohexene-1-propanal, beta,4-dimethyl-;3-(4-Methylcyclohex-3-en-1-yl)butyraldehyde;154163-81-2;beta,4-Dimethylcyclohex-3-ene-1-propan-1-al;3-(4-methyl-1-cyclohex-3-enyl)butanal;3-(4-Methyl-3-cyclohexenyl)butanal;
EINECS: 229-846-0
Density: 0.905g/cm3
Boiling Point: 237.8°Cat760mmHg
Flash Point: 95.9°C
Solubility: 86.1mg/L at 24℃
PSA: 17.07000
LogP: 2.95790
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Specification

The Limonenal with the cas number 6784-13-0 is also called 3-Cyclohexene-1-propanal, beta,4-dimethyl-. Both the systematic name and IUPAC name are 3-(4-methylcyclohex-3-en-1-yl)butanal. Its EINECS registry number is 229-846-0. The molecular formula is C11H18O.

The properties of the chemical are: (1)ACD/LogP: 3.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.45; (4)ACD/LogD (pH 7.4): 3.45; (5)ACD/BCF (pH 5.5): 247.07; (6)ACD/BCF (pH 7.4): 247.07; (7)ACD/KOC (pH 5.5): 1796.35; (8)ACD/KOC (pH 7.4): 1796.35; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 50.66 cm3; (15)Molar Volume: 183.6 cm3; (16)Polarizability: 20.08×10-24cm3; (17)Surface Tension: 29.9 dyne/cm; (18)Enthalpy of Vaporization: 47.47 kJ/mol; (19)Vapour Pressure: 0.0438 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=CCC(C)C1C/C=C(\CC1)C
(2)InChI: InChI=1/C11H18O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,8,10-11H,4-7H2,1-2H3
(3)InChIKey: VJYFMQREUJXCQV-UHFFFAOYAY