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1,2-Benzenedicarboxylic acid mono(2-ethylhexyl) ester

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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 Molecular Structure of 4376-20-9 (PHTHALIC ACID MONO-2-ETHYLHEXYL ESTER) 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

1,2-Benzenedicarboxylic acid mono(2-ethylhexyl) ester Synthetic route

85-44-9

phthalic anhydride

104-76-7

2-Ethylhexyl alcohol

A

117-81-7

Di(2-ethylhexyl)phthalate

B

4376-20-9

(2-ethylhexyl) hydrogen phthalate

C

85-69-8

1,2-benzenedicarboxylic acid 1-butyl 2-ethylhexyl ester

Conditions
ConditionsYield
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%
110-86-1

pyridine

85-44-9

phthalic anhydride

104-76-7

2-Ethylhexyl alcohol

4376-20-9

(2-ethylhexyl) hydrogen phthalate

117-81-7

Di(2-ethylhexyl)phthalate

4376-20-9

(2-ethylhexyl) hydrogen phthalate

Conditions
ConditionsYield
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;
85-44-9

phthalic anhydride

104-76-7

2-Ethylhexyl alcohol

4376-20-9

(2-ethylhexyl) hydrogen phthalate

Conditions
ConditionsYield
at 100 - 120℃; for 3h;
at 20 - 135℃;
at 140℃;
With pyridine at 125℃;
104-76-7

2-Ethylhexyl alcohol

4376-20-9

(2-ethylhexyl) hydrogen phthalate

117-81-7

Di(2-ethylhexyl)phthalate

Conditions
ConditionsYield
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;
4376-20-9

(2-ethylhexyl) hydrogen phthalate

3326-34-9

fluoresceinamine

C36H33NO8

Conditions
ConditionsYield
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;

1,2-Benzenedicarboxylic acid mono(2-ethylhexyl) ester Specification

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.

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