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Cocal

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Name

Cocal

EINECS 244-602-3
CAS No. 21834-92-4 Density 0.953 g/cm3
PSA 17.07000 LogP 3.31500
Solubility N/A Melting Point N/A
Formula C13H16O Boiling Point 310.8 °C at 760 mmHg
Molecular Weight 188.269 Flash Point 123.8 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/38
Molecular Structure Molecular Structure of 21834-92-4 (Cocal) Hazard Symbols IrritantXi
Synonyms

2-Hexenal,5-methyl-2-phenyl- (8CI);2-Phenyl-5-methylhex-2-enal;Cocal;5-Methyl-2-phenyl-2-hexenal;

Article Data 4

Cocal Specification

This chemical is called Benzeneacetaldehyde, alpha-(3-methylbutylidene)-, and its CAS registry number is 21834-92-4. With the molecular formula of C13H16O, its product categories are  Pharmaceutical Raw Materials; Alphabetical Listings; Flavors and Fragrances; M-N. In addition, this chemical should be sealed in the cool and dry place, away from oxides.

Other characteristics of the Benzeneacetaldehyde, alpha-(3-methylbutylidene)- can be summarised as followings: (1)ACD/LogP: 4.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.09; (4)ACD/LogD (pH 7.4): 4.09; (5)ACD/BCF (pH 5.5): 749.98; (6)ACD/BCF (pH 7.4): 749.98; (7)ACD/KOC (pH 5.5): 3977.08; (8)ACD/KOC (pH 7.4): 3977.08; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 59.46 cm3; (15)Molar Volume: 197.4 cm3; (16)Polarizability: 23.57×10-24cm3; (17)Surface Tension: 33.7 dyne/cm; (18)Density: 0.953 g/cm3; (19)Flash Point: 123.8 °C; (20)Enthalpy of Vaporization: 55.17 kJ/mol; (21)Boiling Point: 310.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000587 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: O=CC(=CCC(C)C)c1ccccc1
2.InChI: InChI=1/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3
3.InChIKey: YURDCJXYOLERLO-UHFFFAOYAK

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