1,4-Benzenedicarboxylic acid, dioctyl ester supplier

Name
dioctyl terephthalate
EINECS 225-091-6
CAS No. 4654-26-6
Article Data13
CAS DataBase
Density 0.985 g/cm³
Solubility
Melting Point 41-42 °C
Formula C₂₄H₃₈O₄
Boiling Point 423.216 °C at 760 mmHg
Molecular Weight 390.563
Flash Point 226.171 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Dioctyl benzene-1,4-dicarboxylate;Terephthalic acid, dioctyl ester (6CI,7CI,8CI);Di-n-octylterephthalate;
PSA 52.60000
LogP 6.72120

Synthetic route

: 111-87-5
octanol

: 100-20-9
terephthaloyl chloride

: 4654-26-6
dioctyl terephthalate

Conditions

Conditions	Yield
With dmap; triethylamine In toluene at 100℃; for 48h;	63%

: 111-87-5
octanol

: 100-21-0
terephthalic acid

: 4654-26-6
dioctyl terephthalate

Conditions

Conditions	Yield
With silica gel; zinc trifluoromethanesulfonate for 0.1h; microwave irradiation;	62%

: 111-87-5
octanol

: 636-09-9
diethyl terephthalate

: 4654-26-6
dioctyl terephthalate

Conditions

Conditions	Yield
With sodium

: 111-83-1
1-bromo-octane

: 100-21-0
terephthalic acid

: 4654-26-6
dioctyl terephthalate

Conditions

Conditions	Yield
With potassium hydroxide; tetrabutylammomium bromide 1.) 60 deg C, 0.1 Torr, 6 h, 2.) 85 deg C, 80 h; Yield given. Multistep reaction;
With tetrabutylammomium bromide; potassium carbonate at 227℃; for 0.116667h; Irradiation;	92 % Chromat.

: 111-87-5
octanol

: 636-09-9
diethyl terephthalate

A: 4654-26-6
dioctyl terephthalate

B: ethyl octyl terephthalate

Conditions

Conditions	Yield
With 4 A molecular sieve; Mucor miehei lipase In di-isopropyl ether at 60℃; for 240h;	A 66 % Chromat. B 30 % Chromat.
With 4 A molecular sieve; Mucor miehei lipase In di-isopropyl ether at 60℃;

...Expand

: 4654-26-6
dioctyl terephthalate

: 15786-00-2
terephthalic acid monooctyl ester

Conditions

Conditions	Yield
With potassium hydroxide

1,4-Benzenedicarboxylic acid, dioctyl ester Specification

The 1,4-Benzenedicarboxylic acid, dioctyl ester, with the CAS registry number 4654-26-6, is also known as Dioctyl terephthalate. Its EINECS registry number is 225-091-6. This chemical's molecular formula is C₂₄H₃₈O₄ and molecular weight is 390.56. What's more, its IUPAC name is called Dioctyl benzene-1,4-dicarboxylate.

Physical properties about 1,4-Benzenedicarboxylic acid, dioctyl ester are: (1)ACD/LogP: 9.506; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.51; (4)ACD/LogD (pH 7.4): 9.51; (5)ACD/BCF (pH 5.5): 1000000.00; (6)ACD/BCF (pH 7.4): 1000000.00; (7)ACD/KOC (pH 5.5): 3535683.00; (8)ACD/KOC (pH 7.4): 3535683.00; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.49; (14)Molar Refractivity: 114.659 cm³; (15)Molar Volume: 396.313 cm³; (16)Polarizability: 45.455×10^-24cm³; (17)Surface Tension: 36.476001739502 dyne/cm; (18)Density: 0.985 g/cm³; (19)Flash Point: 226.171 °C; (20)Enthalpy of Vaporization: 67.751 kJ/mol; (21)Boiling Point: 423.216 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCCCCCC)c1ccc(C(=O)OCCCCCCCC)cc1
(2) InChI: InChI=1S/C24H38O4/c1-3-5-7-9-11-13-19-27-23(25)21-15-17-22(18-16-21)24(26)28-20-14-12-10-8-6-4-2/h15-18H,3-14,19-20H2,1-2H3
(3) InChIKey: OEIWPNWSDYFMIL-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD	intraperitoneal	> 3200mg/kg (3200mg/kg)	Food and Chemical Toxicology. Vol. 33, Pg. 971, 1995.
mouse	LD50	oral	> 3200mg/kg (3200mg/kg)	Food and Chemical Toxicology. Vol. 33, Pg. 971, 1995.
rat	LD	intraperitoneal	> 3200mg/kg (3200mg/kg)	Food and Chemical Toxicology. Vol. 33, Pg. 971, 1995.
rat	LD50	oral	> 5gm/kg (5000mg/kg)	Food and Chemical Toxicology. Vol. 33, Pg. 971, 1995.

Product Name

dioctyl terephthalate

Synthetic route

1,4-Benzenedicarboxylic acid, dioctyl ester Specification

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