1,2-Benzenedicarboxylic acid, di(methyl-d3) ester
Basic information
- CAS
85448-30-2- Standard SMILES
[2H]C([2H])([2H])OC(=O)c1ccccc1C(=O)OC([2H])([2H])[2H]- InChIKey
NIQCNGHVCWTJSM-WFGJKAKNSA-N- Molecular formula
- C10H10O4
- Average molar mass
- 200.22 g/mol
- Monoisotopic mass
- 200.09556927
Overview
See also: Dimethyl Phthalate (annotation moved to).
Names & identifiers
- Preferred name
- 1,2-Benzenedicarboxylic acid, di(methyl-d3) ester
- IUPAC
- bis(trideuteriomethyl) benzene-1,2-dicarboxylate
- English name
- DIMETHYL-D6 PHTHALATE
- Molecular formula
- C10H10O4
- Molecular weight
- 194.19
Names & synonyms
85448-30-21,2-Benzenedicarboxylic acid, di(methyl-d3) esterDTXSID40109465RefChem:215485Dimethyl-d6 phthalateDimethyl phthalate-d6bis(trideuteriomethyl) benzene-1,2-dicarboxylatePhthalic Acid Di(methyl-d3) EsterPHTHALIC ACID DIMETHYL ESTER (D6)MFCD00084138SCHEMBL30266825MSK1116D6
Show more names
Dimethyl phthalate--D62,4-Dinitrotoluene-d3 in acetonitrile
HY-N7106S1Dimethyl-d6 phthalate, 98 atom % DDimethyl-d6 phthalate, analytical standardCS-0214052Q63409891
Database identifiers
- CAS
85448-30-2- PubChem CID
- 16212239
- DTXSID
DTXSID40109465- Nikkaji
- J47.207G
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 200
Physicochemical properties
- Melting point
- 2 °C · 2 °C(lit.)
- Boiling point
- 282 °C · 282 °C(lit.)
- Density
- 1.214 g/mL · 1.214 g/mL at 25 °C
- Flash point
- 146 ℃ · 146℃
- solubility
- Acetone (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- InChI
- 1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3/i1D3,2D3
- InChIKey
- NIQCNGHVCWTJSM-WFGJKAKNSA-N
- SMILES
- [2H]C([2H])([2H])OC(=O)c1ccccc1C(=O)OC([2H])([2H])[2H]
- EPA Substance Registry System
- 1 · 1,2-Benzenedicarboxylic acid, di(methyl-d3) ester (85448-30-2)
- UNSPSC Code
- 85151701 · 85151701
- RIDADR
- 3082 · UN 3082 9 / PGIII
- WGK Germany
- 1 · 1
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 1
- ridadr
- UN 3082 9 / PGIII
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Applications
UsesPhthalic Acid Di(methyl-d3) Ester is deuterium labelled Dimethyl Phalate (D477976), the methyl ester of phthalic acid. Dimethyl phthalate is an ectoparasiticide and has many other uses, including in solid rocket propellants, plastics, and insect repellents.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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