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68052-23-3

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Basic Information
CAS No.: 68052-23-3
Name: 2,2,4-TRIMETHYL-1,3-PENTANEDIOL DIBENZOATE
Article Data: 2
Molecular Structure:
Molecular Structure of 68052-23-3 (2,2,4-TRIMETHYL-1,3-PENTANEDIOL DIBENZOATE)
Formula: C22H26O4
Molecular Weight: 354.446
Synonyms: 2,2,4-Trimethyl-1,3-pentanediol, dibenzoate;
EINECS: 268-316-3
Density: 1.087 g/cm3
Boiling Point: 463.8 °C at 760 mmHg
Flash Point: 226.4 °C
PSA: 52.60000
LogP: 4.75120
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Specification

The 1,3-Pentanediol,2,2,4-trimethyl-, 1,3-dibenzoate, with the CAS registry number 68052-23-3, is also known as 2,2,4-Trimethyl-1,3-pentanediol, dibenzoate. It belongs to the product categories of Plasticizers; Polymer Additives; Polymer Science. Its EINECS registry number is 268-316-3. This chemical's molecular formula is C22H26O4 and molecular weight is 354.4394. What's more, its IUPAC name is (3-Benzoyloxy-2,2,4-trimethylpentyl) benzoate.

Physical properties about 1,3-Pentanediol,2,2,4-trimethyl-, 1,3-dibenzoate are: (1)ACD/LogP: 6.62; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.62; (4)ACD/LogD (pH 7.4): 6.62; (5)ACD/BCF (pH 5.5): 63626.28; (6)ACD/BCF (pH 7.4): 63626.28; (7)ACD/KOC (pH 5.5): 95504.61; (8)ACD/KOC (pH 7.4): 95504.61; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 101.68 cm3; (15)Molar Volume: 325.9 cm3; (16)Polarizability: 40.31×10-24 cm3; (17)Surface Tension: 40.1 dyne/cm; (18)Density: 1.087 g/cm3; (19)Flash Point: 226.4 °C; (20)Enthalpy of Vaporization: 72.51 kJ/mol; (21)Boiling Point: 463.8 °C at 760 mmHg; (22)Vapour Pressure: 8.79E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C(C)C)C(C)(C)COC(=O)c1ccccc1)c2ccccc2
(2) InChI: InChI=1/C22H26O4/c1-16(2)19(26-21(24)18-13-9-6-10-14-18)22(3,4)15-25-20(23)17-11-7-5-8-12-17/h5-14,16,19H,15H2,1-4H3
(3) InChIKey: FTSXVYQZLNPTCM-UHFFFAOYAE