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Cas Database |
| Name |
Sterculic acid |
EINECS | N/A |
| CAS No. | 738-87-4 | Density | 0.948 g/cm3 |
| PSA | 37.30000 | LogP | 6.25260 |
| Solubility | N/A | Melting Point |
19 °C |
| Formula | C19H34O2 | Boiling Point | 418.7 °C at 760 mmHg |
| Molecular Weight | 294.478 | Flash Point | 315.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Sterculicacid;Sterculinic acid; |
Article Data | 6 |
Sterculic acid Synthetic route
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
- 51526-03-5
1,ω-diiodoheptane
- 738-87-4
sterculic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: butyl lithium, HMPA / Ambient temperature 2: aq. NaOH View Scheme |
- 108176-04-1
1,1,2-tribromo-2-n-octylcyclopropane
- 738-87-4
sterculic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: butyl lithium, HMPA / Ambient temperature 2: aq. NaOH View Scheme |
| Conditions | Yield |
|---|---|
| With Lindlar's catalyst; ethanol Hydrogenation; |
| Conditions | Yield |
|---|---|
| With tetra(n-butyl)ammonium hydroxide In dichloromethane |
Sterculic acid Specification
The Sterculic acid, with CAS registry number 738-87-4, has the systematic name of 8-(2-octylcycloprop-1-en-1-yl)octanoic acid. And its IUPAC name is the same one. Besides this, it is also called 1-Cyclopropene-1-octanoic acid, 2-octyl-.
Physical properties about this chemical are: (1)ACD/LogP: 7.72; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.92; (4)ACD/LogD (pH 7.4): 5.13; (5)ACD/BCF (pH 5.5): 68964.09; (6)ACD/BCF (pH 7.4): 1106.15; (7)ACD/KOC (pH 5.5): 60059.03; (8)ACD/KOC (pH 7.4): 963.32; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 89.24 cm3; (15)Molar Volume: 310.3 cm3; (16)Polarizability: 35.37×10-24cm3; (17)Surface Tension: 36.7 dyne/cm; (18)Enthalpy of Vaporization: 73.74 kJ/mol; (19)Vapour Pressure: 3.49E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCCCCC/C1=C(/C1)CCCCCCCC
(2)InChI: InChI=1/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)
(3)InChIKey: PQRKPYLNZGDCFH-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)
(5)Std. InChIKey: PQRKPYLNZGDCFH-UHFFFAOYSA-N
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