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| CAS No.: | 5444-75-7 |
|---|---|
| Name: | BENZOIC ACID 2-ETHYLHEXYL ESTER |
| Article Data: | 18 |
| Molecular Structure: | |
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|
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| Formula: | C15H22O2 |
| Molecular Weight: | 234.338 |
| Synonyms: | 1-Hexanol,2-ethyl-, benzoate (6CI);2-Ethyl-1-hexanol benzoate;Ethylhexyl benzoate;Finsolv EB;Hi-Ester B 508;NSC 19155;Velate 368; |
| EINECS: | 226-641-8 |
| Density: | 0.963 g/cm3 |
| Boiling Point: | 313.1 °C at 760 mmHg |
| Flash Point: | 132 °C |
| Solubility: | 400μg/L at 20℃ |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 26.30000 |
| LogP: | 4.05980 |
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| Conditions | Yield |
|---|---|
| With phosphorus pentoxide; potassium carbonate; Aliquat 336 In neat (no solvent) under 20 Torr; for 8h; Product distribution; Ambient temperature; | A n/a B 100% |
| With phosphorus pentoxide; potassium carbonate; Aliquat 336 In neat (no solvent) under 20 Torr; for 8h; Ambient temperature; | A n/a B 100% |
| Conditions | Yield |
|---|---|
| With titanium(IV) isopropylate In water at 170 - 220℃; for 4.5h; Inert atmosphere; | 98% |
| With hypophosphorous acid; toluene-4-sulfonic acid at 140℃; for 12h; | 92% |
| With toluene-4-sulfonic acid; benzene |
| Conditions | Yield |
|---|---|
| In neat (no solvent) at 100℃; for 0.0833333h; Sealed tube; Green chemistry; | 96% |
| Conditions | Yield |
|---|---|
| With triethylamine In chloroform at 0 - 20℃; for 6h; | 83% |
| Conditions | Yield |
|---|---|
| With cerium(IV) oxide at 175℃; for 36h; Inert atmosphere; Sealed tube; | 83% |
- 104-76-7
2-Ethylhexyl alcohol
- 98-88-4
benzoyl chloride
A
- 123-04-6
3-(chloromethyl)heptane
B
- 5444-75-7
Velate 368
| Conditions | Yield |
|---|---|
| With 2,3-diethyl-2-cyclopropen-1-one In tert-butyl methyl ether at 60℃; for 24h; Catalytic behavior; Temperature; | A 81% B n/a |
| With 1-pyrrolidinecarboxaldehyde In 1,4-dioxane at 80℃; for 12h; Sealed tube; Green chemistry; | A 52 %Spectr. B 40 %Spectr. |
| Conditions | Yield |
|---|---|
| With cerium(IV) oxide In 1,3,5-trimethyl-benzene at 165℃; for 22h; Inert atmosphere; | 75% |
| Conditions | Yield |
|---|---|
| Stage #1: aniline With tetrafluoroboric acid; acetic acid; isopentyl nitrite In water at 20℃; for 0.0833333h; Stage #2: 2-Ethylhexyl alcohol; carbon monoxide With Eosin Y In acetonitrile at 18℃; under 37503.8 Torr; for 4h; Inert atmosphere; Darkness; Irradiation; | 58% |
| Conditions | Yield |
|---|---|
| at 180℃; |
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Specification
The Benzoic acid,2-ethylhexyl ester, also known as 2-Ethyl-1-hexanol benzoate, is the organic compound with the formula C15H22O2. Its EINECS registry number is 226-641-8. With the CAS registry number 5444-75-7, its IUPAC name is 2-ethylhexyl benzoate. The substance should be sealed and stored in cool and dry place.
Physical properties of Benzoic acid,2-ethylhexyl ester: (1)ACD/LogP: 5.73; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.73; (4)ACD/LogD (pH 7.4): 5.73; (5)ACD/BCF (pH 5.5): 13362.75; (6)ACD/BCF (pH 7.4): 13362.75; (7)ACD/KOC (pH 5.5): 31253.92; (8)ACD/KOC (pH 7.4): 31253.92; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 8; (11)Index of Refraction: 1.49; (12)Molar Refractivity: 70.41 cm3; (13)Molar Volume: 243.2 cm3; (14)Surface Tension: 34.1 dyne/cm; (15)Density: 0.963 g/cm3; (16)Flash Point: 132 °C; (17)Enthalpy of Vaporization: 55.42 kJ/mol; (18)Boiling Point: 313.1 °C at 760 mmHg; (19)Vapour Pressure: 0.000507 mmHg at 25°C.
Preparation of Benzoic acid,2-ethylhexyl ester: this chemical can be prepared by benzoic acid methyl ester and 2-ethyl-hexan-1-ol. This reaction will need reagents K2CO3 and P2O5. The yield is about 100%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1
(2)InChI: InChI=1S/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3
(3)InChIKey: UADWUILHKRXHMM-UHFFFAOYSA-N