-
Name
2,5-Octadecadiynoic acid methyl ester
- EINECS
- CAS No. 57156-91-9
- Density 0.93g/cm3
- Solubility
- Melting Point
- Formula C19H30O2
- Boiling Point 402.3 °C at 760 mmHg
- Molecular Weight 290.4403
- Flash Point 181.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 2,5-Octadecadiynoic acid methyl ester
- PSA 26.30000
- LogP 4.86730
2,5-Octadecadiynoicacid, methyl ester Specification
The 2,5-Octadecadiynoicacid, methyl ester, with CAS registry number 57156-91-9, has the systematic name of methyl octadeca-2,5-diynoate. Besides this, it is also called Methyl 2,5-octadecadiynoate. Its molecular weight is 290.4403. And the chemical formula of this chemical is C19H30O2.
Physical properties of 2,5-Octadecadiynoicacid, methyl ester: (1)ACD/LogP: 8.12; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.12; (4)ACD/LogD (pH 7.4): 8.12; (5)ACD/BCF (pH 5.5): 879944.25; (6)ACD/BCF (pH 7.4): 879944.25; (7)ACD/KOC (pH 5.5): 626051.25; (8)ACD/KOC (pH 7.4): 626051.25; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.474; (14)Molar Refractivity: 87.85 cm3; (15)Molar Volume: 312.2 cm3; (16)Polarizability: 34.82×10-24cm3; (17)Surface Tension: 36.8 dyne/cm; (18)Density: 0.93 g/cm3; (19)Flash Point: 181.8 °C; (20)Enthalpy of Vaporization: 65.34 kJ/mol; (21)Boiling Point: 402.3 °C at 760 mmHg; (22)Vapour Pressure: 1.11E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C#CCC#CCCCCCCCCCCCC)OC
(2)InChI: InChI=1/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-13,16H2,1-2H3
(3)InChIKey: XQDLQQYTXOVDQQ-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-13,16H2,1-2H3
(5)Std. InChIKey: XQDLQQYTXOVDQQ-UHFFFAOYSA-N
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