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1H-Indene, 1-ethyl-3-heptyl-2,3-dihydro-, cis-

PubChem CID
165348900
Structure
1H-Indene, 1-ethyl-3-heptyl-2,3-dihydro-, cis-_small.png
1H-Indene, 1-ethyl-3-heptyl-2,3-dihydro-, cis-_3D_Structure.png
Molecular Formula
Synonyms
  • 1H-Indene, 1-ethyl-3-heptyl-2,3-dihydro-, cis-
  • DTXSID301246894
  • 66553-08-0
Molecular Weight
244.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-10-11
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1H-Indene, 1-ethyl-3-heptyl-2,3-dihydro-, cis-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,3R)-1-ethyl-3-heptyl-2,3-dihydro-1H-indene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C18H28/c1-3-5-6-7-8-11-16-14-15(4-2)17-12-9-10-13-18(16)17/h9-10,12-13,15-16H,3-8,11,14H2,1-2H3/t15-,16+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

FJDMGHJCSLLQRB-JKSUJKDBSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCC[C@@H]1C[C@@H](C2=CC=CC=C12)CC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C18H28
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
244.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
7.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
244.219100893 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
244.219100893 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
220
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
Source of Spectrum
EP-3013-0-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
JX-2015-6-9220
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    1H-Indene, 1-ethyl-3-heptyl-2,3-dihydro-, cis-
    https://commonchemistry.cas.org/detail?cas_rn=66553-08-0
  2. EPA DSSTox
    1H-Indene, 1-ethyl-3-heptyl-2,3-dihydro-, cis-
    https://comptox.epa.gov/dashboard/DTXSID301246894
  3. SpectraBase
    1-Ethyl-cis-3-n-heptyl-2,3-dihydroindene
    https://spectrabase.com/spectrum/7ee4sEc6ciY
    1-Ethyl-cis-3-n-heptyl-2,3-dihydroindene
    https://spectrabase.com/spectrum/GPBzjK51MpO
  4. PubChem
CONTENTS