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1,3-Diphenyl-2,2-dimethylpropane structure
1,3-Diphenyl-2,2-dimethylpropane structure

1,3-Diphenyl-2,2-dimethylpropane

Iupac Name:methyl tridecanoate
CAS No.:67762-40-7
Molecular Weight:242.39700
1. Names and Identifiers
1.1 Name
1,3-Diphenyl-2,2-dimethylpropane
1.2 Synonyms

2,2-Dimethyl-1,3-diphenyl-propan 2,2-dimethyl-1,3-diphenylpropane 2,2-dimethyl-1,3-diphenyl-propane

1.3 CAS No.
67762-40-7
1.4 CID
31284
1.5 Molecular Formula
C16H24O9 (isomer)
1.6 Inchi
InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3
1.7 InChkey
ZAZKJZBWRNNLDS-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCCCCCCCCCCC(=O)OC
1.9 Isomers Smiles
CCCCCCCCCCCCCC(=O)OC
2. Properties
3.1 Density
1.187
3.2 Melting Point
19ºC
3.3 Boiling Point
309.7°C at 760 mmHg
3.4 Vapour
4.90e-04 mmHg
3.5 Refractive Index
1.437
3.6 Flash Point
157.6°C
3. Safety and Handling
4.1 Risk Statements
R41
4.2 Safety Statements
26-39
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:242.39700g/mol
  • Molecular Formula:C16H24O9
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:242.224580195
  • Monoisotopic Mass:242.224580195
  • Complexity:166
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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