Basic information
- Name:
12-Hydroxyoctadecanoic acid
- CAS No.:
106-14-9
- Molecular Structure:
- Formula:
- C18H36O3
- Molecular Weight:
- 300.54
- Deleted CAS:
- 36377-33-0|78642-86-1|8039-23-4|860114-96-1
- Synonyms:
- Stearicacid, l-hydroxy- (4CI);12-HSA;12-Hydroxystearic acid;ADK Stab LS 12;BarolubFTO;Cerit Fac 3;Ceroxin GL;DL-12-Hydroxyoctadecanoic acid;DL-12-Hydroxystearic acid;Hydroxystearin R;KOW;Loxiol G 21;NSC 2385;Pelemol HSA;Solsperse2000;Octadecanoic acid,12-hydroxy-;
- EINECS:
- 203-366-1
- Density:
- 0.944 g/cm3
- Melting Point:
- 74-76 °C
- Boiling Point:
- 436.3 °C at 760 mmHg
- Flash Point:
- 231.8 °C
- Solubility:
- 0.3315(mg/L) at 25 °C in water
- Appearance:
- white powder
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36 Details
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Specification
The IUPAC name of this chemical is 12-Hydroxyoctadecanoic acid. With the CAS registry number 106-14-9 and EINECS registry number 203-366-1, it is also named as octadecanoic acid,12-hydroxy-. In addition, the molecular formula is C18H36O3. It is a kind of white powder and can be used in textile lubricants, paint and metal processing oil.
Physical properties about this chemical are: (1)ACD/LogP: 6.03; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.23; (4)ACD/LogD (pH 7.4): 3.44; (5)ACD/BCF (pH 5.5): 3580.7; (6)ACD/BCF (pH 7.4): 57.44; (7)ACD/KOC (pH 5.5): 7231.41; (8)ACD/KOC (pH 7.4): 116.01; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 88.49 cm3; (15)Molar Volume: 318.1 cm3; (16)Polarizability: 35.08 ×10-24cm3; (17)Surface Tension: 36.9 dyne/cm; (18)Density: 0.944 g/cm3; (19)Flash Point: 231.8 °C; (20)Enthalpy of Vaporization: 79.96 kJ/mol; (21)Boiling Point: 436.3 °C at 760 mmHg; (22)Vapour Pressure: 1.92E-09 mmHg at 25°C.
Preparation of 12-Hydroxyoctadecanoic acid: it can be prepared by 12-hydroxy-octadecanoic acid ethyl ester. This reaction will need reagent NaOH and solvent aq. ethanol. The reaction time is 6 hours by heating. The yield is about 96%.
Uses of 12-Hydroxyoctadecanoic acid: it can react with benzenethiol to get 12-Hydroxy-octadecanoyl-phenyl-thioether. This reaction will need reagents diphenyl 2-oxo-3-oxazolinylphosphonate and triethylamine, and solvent acetonitrile. The reaction time is 1 hour with ambient temperature. The yield is about 93%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCCCCCCCCC(O)CCCCCC
(2)InChI: InChI=1/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)
(3)InChIKey: ULQISTXYYBZJSJ-UHFFFAOYAY
