Product Name

  • Name

    DIMETHYL TEREPHTHALATE

  • EINECS 204-411-8
  • CAS No. 120-61-6
  • Article Data225
  • CAS DataBase
  • Density 1.175 g/cm3
  • Solubility insoluble in water
  • Melting Point 140 °C
  • Formula C10H10O4
  • Boiling Point 285 °C at 760 mmHg
  • Molecular Weight 194.187
  • Flash Point 148 °C
  • Transport Information UN 3256
  • Appearance White needle crystal
  • Safety 24/25
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 120-61-6 (DIMETHYL TEREPHTHALATE)
  • Hazard Symbols
  • Synonyms 1,4-Benzenedicarboxylicacid, dimethyl ester (9CI);Terephthalic acid, dimethyl ester (6CI,7CI,8CI);DMT;Dimethyl 1,4-benzenedicarboxylate;Dimethyl p-benzenedicarboxylate;Dimethyl p-phthalate;Methyl 4-(carbomethoxy)benzoate;Methyl p-(methoxycarbonyl)benzoate;NSC 3503;
  • PSA 52.60000
  • LogP 1.25980

Synthetic route

methanol
67-56-1

methanol

terephthalic acid
100-21-0

terephthalic acid

1,4-benzenedicarboxylic acid dimethyl ester
120-61-6

1,4-benzenedicarboxylic acid dimethyl ester

Conditions
ConditionsYield
Stage #1: methanol; terephthalic acid for 0.5h; Reflux; Inert atmosphere;
Stage #2: With thionyl chloride for 10h; Reflux; Inert atmosphere;		100%
With thionyl chloride Heating;99%
Stage #1: methanol; terephthalic acid for 0.5h; Reflux;
Stage #2: With thionyl chloride for 12h; Reflux;		99%
phosgene
75-44-5

phosgene

terephthalic acid
100-21-0

terephthalic acid

1,4-benzenedicarboxylic acid dimethyl ester
120-61-6

1,4-benzenedicarboxylic acid dimethyl ester

Conditions
ConditionsYield
With pyridine In dichloromethane100%
methanol
67-56-1

methanol

1,4-bis(trichloromethyl)benzene
68-36-0

1,4-bis(trichloromethyl)benzene

1,4-benzenedicarboxylic acid dimethyl ester
120-61-6

1,4-benzenedicarboxylic acid dimethyl ester

Conditions
ConditionsYield
at 20℃; for 6h; UV-irradiation;99%
With zinc(II) chloride
methanol
67-56-1

methanol

terephthalaldehyde,
623-27-8

terephthalaldehyde,

1,4-benzenedicarboxylic acid dimethyl ester
120-61-6

1,4-benzenedicarboxylic acid dimethyl ester

Conditions
ConditionsYield
With titanium silicate; dihydrogen peroxide for 8h; Heating;99%
With tert.-butylhydroperoxide In decane at 25℃; for 6h; Inert atmosphere;88%
With tert.-butylhydroperoxide In decane at 25℃; for 8h; Inert atmosphere;86%
methanol
67-56-1

methanol

methyl 4-formylbenzoate
1571-08-0

methyl 4-formylbenzoate

1,4-benzenedicarboxylic acid dimethyl ester
120-61-6

1,4-benzenedicarboxylic acid dimethyl ester

Conditions
ConditionsYield
With 3-mesityl-4-methylthiazol-3-ium bis((trifluoromethyl)sulfonyl)imide; dimethyl sulfoxide; 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran Mechanism; Concentration; Electrochemical reaction; Inert atmosphere; Flow reactor;99%
Stage #1: methanol With 1,8-diazabicyclo[5.4.0]undec-7-ene; 1,4-dimethyl-1,2,4-triazolium iodide In tetrahydrofuran for 0.0833333h; Inert atmosphere;
Stage #2: methyl 4-formylbenzoate With 3,5,3',5'-tetra-tert-butyl-4,4'-diphenoquinone In tetrahydrofuran at 20℃; for 2h; Inert atmosphere;		97%
With 2,2':6,2''-terpyridine; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; sodium acetate; sodium hydroxide at 90℃; for 12h; Green chemistry; chemoselective reaction;92%
methanol
67-56-1

methanol

carbon monoxide
201230-82-2

carbon monoxide

methyl 4-iodobenzoate
619-44-3

methyl 4-iodobenzoate

1,4-benzenedicarboxylic acid dimethyl ester
120-61-6

1,4-benzenedicarboxylic acid dimethyl ester

Conditions
ConditionsYield
With potassium hydroxide at 100℃; under 5171.62 Torr; for 6h; Autoclave;99%
With palladium/palladium oxide-supported N-doped carbon at 120℃; under 15001.5 Torr; for 24h; Autoclave; Sealed tube;55%
palladium diacetate In N,N-dimethyl-formamide under 760 Torr; for 0.5h; Ambient temperature;
...Expand

Dimethyl terephthalate Consensus Reports

NTP Carcinogenesis Bioassay (feed) Equivocal Evidence: mouse NCITR*    National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-TR-121 ,1979. ; (feed) No Evidence rat NCITR*    National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-TR-121 ,1979. . Reported in EPA TSCA Inventory.

Dimethyl terephthalate Specification

The IUPAC name of Dimethyl terephthalate is dimethyl benzene-1,4-dicarboxylate. With the CAS registry number 120-61-6, it is also named as Methyl p-(methoxycarbonyl)benzoate. The product's categories are Color Former & Related Compounds; Functional Materials; Sensitizer; Alpha Sort; Pesticides & Metabolites; C10 to C11; Carbonyl Compounds; Esters. It is white needle crystal which is insoluble in water, soluble in methanol, ether, acetone and chloroform. What's more, it is stable and incompatible with strong acids, strong bases, strong oxidizing agents. When heated to decomposition it emits acrid smoke and irritating fumes. Additionally, this chemical should be sealed in the container and stored in the cool and ventilate place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 44.66; (6)ACD/BCF (pH 7.4): 44.66; (7)ACD/KOC (pH 5.5): 528.01; (8)ACD/KOC (pH 7.4): 528.01; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.514; (13)Molar Refractivity: 49.79 cm3; (14)Molar Volume: 165.2 cm3; (15)Polarizability: 19.74×10-24 cm3; (16)Surface Tension: 40.5 dyne/cm; (17)Enthalpy of Vaporization: 52.4 kJ/mol; (18)Vapour Pressure: 0.00288 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 194.057909; (21)MonoIsotopic Mass: 194.057909; (22)Topological Polar Surface Area: 52.6; (23)Heavy Atom Count: 14; (24)Complexity: 192.

Preparation of Dimethyl terephthalate: It is obtained by oxidation of p-xylene and subsequent esterification with methyl alcohol.
CH3C6H4CH3 + [O] → HOOCC6H4COOH
HOOCC6H4COOH + 2CH3OH → CH3OOCC6H4COOCH3

Uses of Dimethyl terephthalate: It is used in the production of polyesters, including polyethylene terephthalate and polytrimethylene terephthalate. It is also used in the synthesis of polyester fibers, resins, films, polyester paint and engineering plastics. In addition, it can react with phenylmagnesium bromide to get 1,4-bis-(a-hydroxy-benzhydryl)-benzene. The yield is 50%.

When you are using this chemical, please be cautious about it as the following:
It is flammable by fire, heat and oxidants. It is also irritating to eyes, respiratory system and skin. So people should avoid contact with skin and eyes.

People can use the following data to convert to the molecule structure.
1. Smiles:c1(C(OC)=O)ccc(C(OC)=O)cc1
2. InChI:InChI=1/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin > 5gm/kg (5000mg/kg)   "Industrial Hygiene and Toxicology," 2nd ed., Patty, F.A., ed., New York, John Wiley & Sons, Inc., 1958-63Vol. 2, Pg. 1906, 1963.
rat LD50 intraperitoneal 3900mg/kg (3900mg/kg) BEHAVIORAL: MUSCLE WEAKNESS American Industrial Hygiene Association Journal. Vol. 34, Pg. 455, 1973.
 
rat LD50 oral > 3200mg/kg (3200mg/kg)   "Industrial Hygiene and Toxicology," 2nd ed., Patty, F.A., ed., New York, John Wiley & Sons, Inc., 1958-63Vol. 2, Pg. 1906, 1963.

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