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Dimethyl terephthalate-d4

CAT: 0804-HY-Y0383SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-Y0383SSize:1 mg
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Description
Dimethyl terephthalate-d4 is the deuterium labeled Dimethyl terephthalate. Dimethyl terephthalate is a low toxicity, low volatility industrial chemical widely used in the production of polyester fibers and films[1][2].
CAS Number
74079-01-9
UNSPSC
12352005
Hazard Statement
H315-H319-H335
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
COC(C1=C([2H])C([2H])=C(C([2H])=C1[2H])C(OC)=O)=O
Molecular Formula
C10H6D4O4
Molecular Weight
198.21
Precautions
P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P362+P364-P403+P233-P405-P501
References & Citations
[1]Krasavage WJ, et al. Dimethyl terephthalate (DMT) : acute toxicity, subacute feeding and inhalation studies in male rats. Am Ind Hyg Assoc J. 1973 Oct;34 (10) :455-62. |[2]Wang YP, et al. Degradability of dimethyl terephthalate by Variovorax paradoxus T4 and Sphingomonas yanoikuyae DOS01 isolated from deep-ocean sediments. Ecotoxicology. 2006 Aug;15 (6) :549-57.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Dimethyl terephthalate-2,3,5,6-d4
CAS Number74079-01-9
PubChem CID12241382
IUPAC Namedimethyl 2,3,5,6-tetradeuteriobenzene-1,4-dicarboxylate
Molecular FormulaC10H10O4
Molecular Weight198.21
XLogP2.2
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count14
Formal Charge0
Complexity192
SMILES
[2H]C1=C(C(=C(C(=C1C(=O)OC)[2H])[2H])C(=O)OC)[2H]
InChI
InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3/i3D,4D,5D,6D
InChIKey
WOZVHXUHUFLZGK-LNFUJOGGSA-N
Chemical Structure
2D Structure
2D structure of Dimethyl terephthalate-2,3,5,6-d4
CAS: 74079-01-9
CID: 12241382
Formula: C10H10O4
MW: 198.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.21
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass198.08301578
Monoisotopic Mass198.08301578
Topological Polar Surface Area52.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity192
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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