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3634-94-4

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Basic Information
CAS No.: 3634-94-4
Name: didecyl glutarate
Molecular Structure:
Molecular Structure of 3634-94-4 (didecyl glutarate)
Formula: C25H48O4
Molecular Weight: 412.654
Synonyms: Glutaricacid, didecyl ester (7CI,8CI);Pentanedioic acid, didecyl ester (9CI);Didecylglutarate;Didecyl pentanedioate;Glutaric acid, didecyl ester;
EINECS: 222-856-6
Density: 0.92 g/cm3
Boiling Point: 431.3 °C at 760 mmHg
Flash Point: 193.6 °C
PSA: 52.60000
LogP: 7.52450
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Specification

The Pentanedioic acid,1,5-didecyl ester, with the CAS registry number 3634-94-4, is also known as Didecyl glutarate. This chemical's molecular formula is C25H48O4 and molecular weight is 412.65. What's more, its systematic name is Didecyl pentanedioate and its EINECS number is 222-856-6.

Physical properties of Pentanedioic acid,1,5-didecyl ester are: (1)ACD/LogP: 10.18; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.18; (4)ACD/LogD (pH 7.4): 10.18; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 8263905; (8)ACD/KOC (pH 7.4): 8263905; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 24; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.454; (14)Molar Refractivity: 121.42 cm3; (15)Molar Volume: 448.1 cm3; (16)Polarizability: 48.13×10-24 cm3; (17)Surface Tension: 33.2 dyne/cm; (18)Density: 0.92 g/cm3; (19)Flash Point: 193.6 °C; (20)Enthalpy of Vaporization: 68.69 kJ/mol; (21)Boiling Point: 431.3 °C at 760 mmHg; (22)Vapour Pressure: 1.21E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCC
(2)InChI: InChI=1S/C25H48O4/c1-3-5-7-9-11-13-15-17-22-28-24(26)20-19-21-25(27)29-23-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3
(3)InChIKey: FFPZYKQFAKXVSW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LDLo oral 60 gm/kg (60000 mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)		 Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 47(10), Pg. 89, 1982.