Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
1,2-Benzenedicarboxylic acid mono(2-ethylhexyl) ester |
EINECS | 224-477-1 |
CAS No. | 4376-20-9 | Density | 1.088 g/cm3 |
PSA | 63.60000 | LogP | 3.75800 |
Solubility | N/A | Melting Point |
25-27℃ |
Formula | C16H22O4 | Boiling Point | 408.9 °C at 760 mmHg |
Molecular Weight | 278.348 | Flash Point | 144.1 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-36/37/39 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
1,2-Benzenedicarboxylicacid, mono(2-ethylhexyl) ester (9CI);Phthalic acid, 2-ethylhexyl ester(6CI,7CI);Phthalic acid, mono(2-ethylhexyl) ester (8CI);2-Ethylhexyl hydrogenphthalate;BAR 1;Mono(2-ethylhexyl) phthalate;Mono(ethylhexyl) phthalate; |
Article Data | 11 |
phthalic anhydride
2-Ethylhexyl alcohol
A
Di(2-ethylhexyl)phthalate
B
(2-ethylhexyl) hydrogen phthalate
C
1,2-benzenedicarboxylic acid 1-butyl 2-ethylhexyl ester
Conditions | Yield |
---|---|
tetrabutoxytitanium for 2.5h; Heating; other catalysts other reaction time degree of esterification estimated by titration with KOH; Title compound not separated from byproducts; | A n/a B n/a C 2.3% |
Conditions | Yield |
---|---|
With Tris-HCl buffer; mouse hepatic microsomal esterase ES46.5K In acetone at 37℃; pH=8.0; Enzyme kinetics; Further Variations:; Reagents; Hydrolysis; | |
Microbiological reaction; |
Conditions | Yield |
---|---|
at 100 - 120℃; for 3h; | |
at 20 - 135℃; | |
at 140℃; | |
With pyridine at 125℃; |
2-Ethylhexyl alcohol
(2-ethylhexyl) hydrogen phthalate
Di(2-ethylhexyl)phthalate
Conditions | Yield |
---|---|
tetrabutoxytitanium for 100h; Mechanism; further catalysts; mechanism of catalysis of the esterification; | |
With Ce(4+)*2HO4P(2-)*4.9H2O In 5,5-dimethyl-1,3-cyclohexadiene at 140℃; for 8h; Catalytic behavior; Reagent/catalyst; Green chemistry; |
Conditions | Yield |
---|---|
Stage #1: (2-ethylhexyl) hydrogen phthalate; fluoresceinamine With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dimethyl sulfoxide at 25℃; Cooling with ice; Stage #2: With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide for 6h; |
The CAS registry number of 1,2-Benzenedicarboxylic acid mono(2-ethylhexyl) ester is 4376-20-9. The IUPAC name is 2-(2-ethylhexoxycarbonyl)benzoic acid. Its EINECS registry number is 224-477-1. In addition, the molecular formula is C16H22O4 and the molecular weight is 278.34. It is a kind of clear colorless to cloudy white viscous liquid and insoluble in water. And it should be stored in a cool, ventilated and dry place.The 1,2-Benzenedicarboxylic acid mono(2-ethylhexyl) ester is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
Physical properties about 1,2-Benzenedicarboxylic acid mono(2-ethylhexyl) ester are:
(1)ACD/LogP:4.541; (2) # of Rule of 5 Violations:0; (3)ACD/LogD (pH 5.5):2.45; (4)ACD/LogD (pH 7.4):1.45; (5)ACD/BCF (pH 5.5):13.47; (6)ACD/BCF (pH 7.4):1.33; (7)ACD/KOC (pH 5.5):56.95; (8)ACD/KOC (pH 7.4): 5.64; (9)#H bond acceptors:4; (10)#H bond donors:1; (11)#Freely Rotating Bonds:9; (12)Index of Refraction:1.517; (13)Molar Refractivity:77.345 cm3; (14)Molar Volume:255.78 cm3; (15) Polarizability:30.662 10-24cm3; (16)Surface Tension:41.7379989624023 dyne/cm; (17)Density:1.088 g/cm3; (18)Flash Point:144.085 °C; (19)Enthalpy of Vaporization:69.697 kJ/mol; (20)Boiling Point:408.89 °C at 760 mmHg; (21)Vapour Pressure:0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C(OCC(CC)CCCC)c1ccccc1C(=O)O;
(2)Std. InChI:InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18);
(3)Std. InChIKey:DJDSLBVSSOQSLW-UHFFFAOYSA-N.
The toxicity data of 1,2-Benzenedicarboxylic acid mono(2-ethylhexyl) ester is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 240mg/kg (240mg/kg) | National Technical Information Service. Vol. PB250-102, | |
mouse | LD50 | intravenous | 208mg/kg (208mg/kg) | National Technical Information Service. Vol. PB250-102, | |
rat | LD50 | intraperitoneal | 415mg/kg (415mg/kg) | National Technical Information Service. Vol. PB250-102, | |
rat | LD50 | intravenous | 150mg/kg (150mg/kg) | National Technical Information Service. Vol. PB250-102, | |
rat | LD50 | oral | 1340mg/kg (1340mg/kg) | Toxicology and Applied Pharmacology. Vol. 45, Pg. 250, 1978. |