9/1/2020 1,1,2,2,3-Pentamethyl-2,3-dihydro-1H-indene | C14H20 - PubChem

COMPOUND SUMMARY

1,1,2,2,3-Pentamethyl-2,3-dihydro-1H-
indene
PubChem CID: 54194779

Structure:

2D 3D

Find Similar Structures

Molecular Formula: C14H20

74710-04-6
pentamethyl-indane
CTK2G1310
Synonyms: DTXSID60709688
1H-Indene, 2,3-dihydropentamethyl-
More...

Molecular Weight: 188.31 g/mol

Modify: Create:
Dates:
2020-08-29 2011-12-04

https://pubchem.ncbi.nlm.nih.gov/compound/54194779 1/12
9/1/2020 1,1,2,2,3-Pentamethyl-2,3-dihydro-1H-indene | C14H20 - PubChem

1 Structures

1.1 2D Structure

Chemical Structure
Depiction

PubChem

1.2 3D Conformer

Interactive Chemical
Structure Model

Ball and Stick

Sticks

Wire-Frame

Space-Filling

Show Hydrogens

Animate

PubChem

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2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,2,2,3,3-pentamethyl-1H-indene
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

PubChem

2.1.2 InChI

InChI=1S/C14H20/c1-10-11-8-6-7-9-12(11)14(4,5)13(10,2)3/h6-10H,1-5H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

PubChem

2.1.3 InChI Key

PLAOCQIEAKPVEA-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

PubChem

2.1.4 Canonical SMILES

CC1C2=CC=CC=C2C(C1(C)C)(C)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

PubChem

2.2 Molecular Formula

C14H20
Computed by PubChem 2.1 (PubChem release 2019.06.18)

PubChem

2.3 Other Identifiers

2.3.1 CAS

74710-04-6

EPA DSSTox

2.3.2 DSSTox Substance ID

DTXSID60709688

EPA DSSTox

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9/1/2020 1,1,2,2,3-Pentamethyl-2,3-dihydro-1H-indene | C14H20 - PubChem

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

74710-04-6
pentamethyl-indane
CTK2G1310
DTXSID60709688
1H-Indene, 2,3-dihydropentamethyl-
1,1,2,2,3-Pentamethyl-2,3-dihydro-1H-indene

PubChem

https://pubchem.ncbi.nlm.nih.gov/compound/54194779 4/12
9/1/2020 1,1,2,2,3-Pentamethyl-2,3-dihydro-1H-indene | C14H20 - PubChem

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name Property Value Reference

Molecular Weight 188.31 g/mol Computed by PubChem 2.1 (PubChem release 2019.06.18)

XLogP3-AA 4.6 Computed by XLogP3 3.0 (PubChem release 2019.06.18)

Hydrogen Bond Donor Count 0 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)

Hydrogen Bond Acceptor Count 0 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)

Rotatable Bond Count 0 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)

Exact Mass 188.156501 g/mol Computed by PubChem 2.1 (PubChem release 2019.06.18)

Monoisotopic Mass 188.156501 g/mol Computed by PubChem 2.1 (PubChem release 2019.06.18)

Topological Polar Surface Area 0 Ų Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)

Heavy Atom Count 14 Computed by PubChem

Formal Charge 0 Computed by PubChem

Complexity 224 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)

Isotope Atom Count 0 Computed by PubChem

Defined Atom Stereocenter Count 0 Computed by PubChem

Undefined Atom Stereocenter Count 1 Computed by PubChem

Defined Bond Stereocenter Count 0 Computed by PubChem

Undefined Bond Stereocenter Count 0 Computed by PubChem

Covalently-Bonded Unit Count 1 Computed by PubChem

Compound Is Canonicalized Yes Computed by PubChem (release 2019.01.04)

PubChem

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9/1/2020 1,1,2,2,3-Pentamethyl-2,3-dihydro-1H-indene | C14H20 - PubChem

4 Related Records

4.1 Related Compounds with Annotation

PubChem

4.2 Related Compounds

Same Parent, Exact 2 Records

Mixtures, Components, and

1 Record
Neutralized Forms

Similar Compounds 3,002 Records

Similar Conformers 2,158 Records

PubChem

4.3 Substances

4.3.1 Related Substances

All 7 Records

Same 6 Records

Mixture 1 Record

PubChem

4.3.2 Substances by Category

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PubChem

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5 Chemical Vendors

PubChem

https://pubchem.ncbi.nlm.nih.gov/compound/54194779 8/12
9/1/2020 1,1,2,2,3-Pentamethyl-2,3-dihydro-1H-indene | C14H20 - PubChem

6 Literature

6.1 Springer Nature References

Springer Nature

https://pubchem.ncbi.nlm.nih.gov/compound/54194779 9/12
9/1/2020 1,1,2,2,3-Pentamethyl-2,3-dihydro-1H-indene | C14H20 - PubChem

7 Patents

7.1 Depositor-Supplied Patent Identifiers

PubChem

Link to all deposited patent identifiers

PubChem

7.2 WIPO PATENTSCOPE

Patents are available for this chemical structure:

https://patentscope.wipo.int/search/en/result.jsf?inchikey=PLAOCQIEAKPVEA-UHFFFAOYSA-N

PATENTSCOPE (WIPO)

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8 Classification

8.1 Ontologies

8.1.1 WIPO IPC

WIPO

https://pubchem.ncbi.nlm.nih.gov/compound/54194779 11/12
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9 Information Sources
FILTER BY SOURCE ALL SOURCES

1. EPA DSSTox
LICENSE
https://www.epa.gov/privacy/privacy-act-laws-policies-and-resources

1,1,2,2,3-Pentamethyl-2,3-dihydro-1H-indene
https://comptox.epa.gov/dashboard/DTXSID60709688

2. Springer Nature
https://pubchem.ncbi.nlm.nih.gov/substance/341385921

3. PubChem
https://pubchem.ncbi.nlm.nih.gov

4. WIPO
International Patent Classification
http://www.wipo.int/classifications/ipc/

5. PATENTSCOPE (WIPO)
SID 403445000
https://pubchem.ncbi.nlm.nih.gov/substance/403445000

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