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4780-30-7

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Basic Information
CAS No.: 4780-30-7
Name: 2-HEPTYL-2-(HYDROXYMETHYL)-1,3-PROPANEDIOL
Molecular Structure:
Molecular Structure of 4780-30-7 (2-HEPTYL-2-(HYDROXYMETHYL)-1,3-PROPANEDIOL)
Formula: C11H24O3
Molecular Weight: 204.3065
Synonyms: 2-HEPTYL-2-(HYDROXYMETHYL)-1,3-PROPANEDIOL;2-Heptyl-2-(hydroxymethyl)propane-1,3-diol
Density: 1.008 g/cm3
Boiling Point: 359.19 °C at 760 mmHg
Flash Point: 169.126 °C
PSA: 60.69000
LogP: 1.31020
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Specification

The CAS registry number of 1,3-Propanediol,2-heptyl-2-(hydroxymethyl)- is 4780-30-7. This chemical's molecular formula is C11H24O3 and molecular weight is 204.3065. What's more, its systematic name is 2-Heptyl-2-(hydroxymethyl)propane-1,3-diol. 

Physical properties about 1,3-Propanediol,2-heptyl-2-(hydroxymethyl)- are: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 14; (6)ACD/BCF (pH 7.4): 14; (7)ACD/KOC (pH 5.5): 228; (8)ACD/KOC (pH 7.4): 228; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 60.69 Å2; (13)Index of Refraction: 1.48; (14)Molar Refractivity: 57.581 cm3; (15)Molar Volume: 202.676 cm3; (16)Polarizability: 22.827×10-24 cm3; (17)Surface Tension: 41.712 dyne/cm; (18)Density: 1.008 g/cm3; (19)Flash Point: 169.126 °C; (20)Enthalpy of Vaporization: 70.007 kJ/mol; (21)Boiling Point: 359.19 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OCC(CCCCCCC)(CO)CO
(2) InChI: InChI=1/C11H24O3/c1-2-3-4-5-6-7-11(8-12,9-13)10-14/h12-14H,2-10H2,1H3
(3) InChIKey: HHKAGFTWEFVXET-UHFFFAOYAD