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71605-85-1

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Basic Information
CAS No.: 71605-85-1
Name: heptyl nonan-1-oate
Molecular Structure:
Molecular Structure of 71605-85-1 (heptyl nonan-1-oate)
Formula: C16H32O2
Molecular Weight: 256.429
Synonyms: Pelargonicacid, heptyl ester (3CI);
EINECS: 275-665-5
Density: 0.865 g/cm3
Melting Point: -15.5°C
Boiling Point: 305.5 °C at 760 mmHg
Flash Point: 139.8 °C
PSA: 26.30000
LogP: 5.25060
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Specification

This chemical is called Heptyl nonan-1-oate, and it can also be named as Nonanoic acid, heptyl ester. With the molecular formula of C16H32O2, its molecular weight is 256.42. The CAS registry number of this chemical is 71605-85-1.

Other characteristics of the Heptyl nonan-1-oate can be summarised as followings: (1)ACD/LogP: 7.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.08; (4)ACD/LogD (pH 7.4): 7.08; (5)ACD/BCF (pH 5.5): 142644.31; (6)ACD/BCF (pH 7.4): 142644.31; (7)ACD/KOC (pH 5.5): 170212.84; (8)ACD/KOC (pH 7.4): 170212.84; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.439; (14)Molar Refractivity: 77.94 cm3; (15)Molar Volume: 296.1 cm3; (16)Polarizability: 30.9×10-24cm3; (17)Surface Tension: 30 dyne/cm; (18)Density: 0.865 g/cm3; (19)Flash Point: 139.8 °C; (20)Enthalpy of Vaporization: 54.6 kJ/mol; (21)Boiling Point: 305.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000817 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(OCCCCCCC)CCCCCCCC
2.InChI: InChI=1/C16H32O2/c1-3-5-7-9-10-12-14-16(17)18-15-13-11-8-6-4-2/h3-15H2,1-2H3
3.InChIKey: ARSLOAKOWGOSEX-UHFFFAOYAE