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| CAS No.: | 120-87-6 |
|---|---|
| Name: | 9,10-DIHYDROXYSTEARIC ACID |
| Article Data: | 99 |
| Molecular Structure: | |
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|
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| Formula: | C18H36O4 |
| Molecular Weight: | 316.481 |
| Synonyms: | 9,10-Dihydroxyoctadecanoicacid;NSC 60305; |
| EINECS: | 204-432-2 |
| Density: | 1.001 g/cm3 |
| Melting Point: | 90°C |
| Boiling Point: | 481.618 °C at 760 mmHg |
| Flash Point: | 259.18 °C |
| Appearance: | Waxy, off-white solid |
| PSA: | 77.76000 |
| LogP: | 4.27410 |
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| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; ortho-tungstic acid; acetic acid at 70 - 80℃; for 5h; Temperature; | 98% |
| With hydrogenchloride; dihydrogen peroxide; acetic acid at 20 - 55℃; for 6h; | 97% |
| With formic acid; sulfuric acid; dihydrogen peroxide In water at 25 - 90℃; for 5h; Product distribution / selectivity; | 74% |
| Conditions | Yield |
|---|---|
| With lithium hydroxide In tetrahydrofuran at 0 - 20℃; | 86% |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; Nafion-SAC13 In water at 90℃; for 20h; Conversion of starting material; | 80.3% |
| With dihydrogen peroxide In formic acid | |
| Multi-step reaction with 2 steps 1: [((S,S)-N,N′-bis(2-pyridylmethyl)-(S,S)-2,2′-bipyrrolidine)FeII(OTf)2]; dihydrogen peroxide / acetic acid; acetonitrile / 24 h / 0 °C 2: sulfuric acid / acetonitrile; water / 16 h / 20 °C View Scheme |
- 112-80-1
cis-Octadecenoic acid
A
- 120-87-6
Dihydroxystearic Acid
B
- 2632-61-3
9-Chlor-10-hydroxy-octadecansaeure
- 24560-98-3
cis-9,10-epoxystearic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride; hypochloric acid Mechanism; fatty acids and lipids; |
| Conditions | Yield |
|---|---|
| oleodichlorostearic acid; |
- 6085-36-5, 55726-25-5, 24909-72-6
oleic anhydride
A
- 112-80-1
cis-Octadecenoic acid
B
- 120-87-6
Dihydroxystearic Acid
| Conditions | Yield |
|---|---|
| With osmium(VIII) oxide; potassium hexacyanoferrate(III) In water Title compound not separated from byproducts; |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; potassium permanganate In water |
- 24560-98-3
cis-9,10-epoxystearic acid
- 120-87-6
Dihydroxystearic Acid
| Conditions | Yield |
|---|---|
| With recombinant Nicotiana benthamiana epoxide hydrolase 2.1 In aq. phosphate buffer at 40℃; pH=8; Kinetics; Catalytic behavior; pH-value; Reagent/catalyst; Temperature; Solvent; Enzymatic reaction; |
- 120-87-6
Dihydroxystearic Acid
| Conditions | Yield |
|---|---|
| With sulfuric acid In water; acetonitrile at 20℃; for 16h; | |
| With dihydrogen peroxide In tetrahydrofuran; water at 80℃; for 24h; |
- 120-87-6
Dihydroxystearic Acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: sodium hydroxide / 0.5 h / 60 °C 1.2: 0.5 h / pH 2 2.1: dihydrogen peroxide; formic acid / 18 h / 60 °C 2.2: 3 h / 100 °C View Scheme |
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Specification
The Octadecanoic acid,9,10-dihydroxy-, with the CAS registry number 120-87-6 and EINECS registry number 204-432-2, has the systematic name and IUPAC name of 9,10-dihydroxyoctadecanoic acid. And the molecular formula of the chemical is C18H36O4.
The characteristics of Octadecanoic acid,9,10-dihydroxy- are as followings: (1)ACD/LogP: 4.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.54; (4)ACD/LogD (pH 7.4): 1.75; (5)ACD/BCF (pH 5.5): 186.79; (6)ACD/BCF (pH 7.4): 2.99; (7)ACD/KOC (pH 5.5): 872.01; (8)ACD/KOC (pH 7.4): 13.98; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.481; (14)Molar Refractivity: 89.99 cm3; (15)Molar Volume: 316 cm3; (16)Polarizability: 35.67×10-24cm3; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.001 g/cm3; (19)Flash Point: 259.2 °C; (20)Enthalpy of Vaporization: 86.01 kJ/mol; (21)Boiling Point: 481.6 °C at 760 mmHg; (22)Vapour Pressure: 2.68E-11 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CCCCCCCC(O)C(O)CCCCCCCC
(2)InChI: InChI=1/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)
(3)InChIKey: VACHUYIREGFMSP-UHFFFAOYAQ