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trans-4-Cyclopropyl-1,2-epoxy-1-phenyl-3-butyne

PubChem CID
555287
Structure
trans-4-Cyclopropyl-1,2-epoxy-1-phenyl-3-butyne_small.png
trans-4-Cyclopropyl-1,2-epoxy-1-phenyl-3-butyne_3D_Structure.png
Molecular Formula
Synonyms
  • FLOWRBKNMRHFGC-UHFFFAOYSA-N
  • 2-(Cyclopropylethynyl)-3-phenyloxirane #
  • trans-4-Cyclopropyl-1,2-epoxy-1-phenyl-3-butyne
Molecular Weight
184.23 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
trans-4-Cyclopropyl-1,2-epoxy-1-phenyl-3-butyne.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2-cyclopropylethynyl)-3-phenyloxirane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C13H12O/c1-2-4-11(5-3-1)13-12(14-13)9-8-10-6-7-10/h1-5,10,12-13H,6-7H2
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

FLOWRBKNMRHFGC-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1CC1C#CC2C(O2)C3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H12O
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
184.23 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
184.088815002 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
184.088815002 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
12.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
272
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
2
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 2019.01.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 4
View All
NIST Number
223376
Library
Main library
Total Peaks
72
m/z Top Peak
77
m/z 2nd Highest
78
m/z 3rd Highest
52
Thumbnail
Thumbnail
2 of 4
View All
NIST Number
223377
Library
Main library
Total Peaks
46
m/z Top Peak
77
m/z 2nd Highest
78
m/z 3rd Highest
52
Thumbnail
Thumbnail

6 Chemical Vendors

7 Information Sources

CONTENTS