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Anthracene, 9-[2,2-bis(hydroxymethyl)-1-propyl]-

PubChem CID
605754
Structure
Anthracene, 9-[2,2-bis(hydroxymethyl)-1-propyl]-_small.png
Anthracene, 9-[2,2-bis(hydroxymethyl)-1-propyl]-_3D_Structure.png
Molecular Formula
Synonyms
  • FDLCOKIPWGSGFS-UHFFFAOYSA-N
  • 2-(9-Anthrylmethyl)-2-methyl-1,3-propanediol #
  • Anthracene, 9-[2,2-bis(hydroxymethyl)-1-propyl]-
Molecular Weight
280.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Anthracene, 9-[2,2-bis(hydroxymethyl)-1-propyl]-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(anthracen-9-ylmethyl)-2-methylpropane-1,3-diol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C19H20O2/c1-19(12-20,13-21)11-18-16-8-4-2-6-14(16)10-15-7-3-5-9-17(15)18/h2-10,20-21H,11-13H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

FDLCOKIPWGSGFS-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(CC1=C2C=CC=CC2=CC3=CC=CC=C31)(CO)CO
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C19H20O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
280.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
4.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
280.146329876 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
280.146329876 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
40.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
315
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
0
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 3
View All
NIST Number
155144
Library
Main library
Total Peaks
125
m/z Top Peak
191
m/z 2nd Highest
192
m/z 3rd Highest
280
Thumbnail
Thumbnail
2 of 3
View All
Instrument Name
311A
Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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6 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Anthracene, 9-[2,2-bis(hydroxymethyl)-1-propyl]-
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    ANTHRACENE, 9-[2,2-BIS(HYDROXYMETHYL)-1-PROPYL]-
    https://spectrabase.com/spectrum/BtoQWzgc6Vy
    Anthracene, 9-[2,2-bis(hydroxymethyl)-1-propyl]-
    https://spectrabase.com/spectrum/4OpJYlgmosp
  3. PubChem
CONTENTS