2-Methyl-2-butyl methylphosphonofluoridate
PubChem CID
567178
Structure
Molecular Formula
Synonyms
- 2-Methyl-2-butyl methylphosphonofluoridate
- dimethylpropyl methylphosphonofluoridate
- tert-Pentyl methylphosphonofluoridoate #
- 1,1-Dimethylpropyl methylphosphonofluoridata
Molecular Weight
168.15 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-27
- Modify:2024-12-07
Chemical Structure Depiction
2-[fluoro(methyl)phosphoryl]oxy-2-methylbutane
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C6H14FO2P/c1-5-6(2,3)9-10(4,7)8/h5H2,1-4H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
UIZHEISFFIBIRH-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCC(C)(C)OP(=O)(C)F
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C6H14FO2P
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
168.15 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
168.07154484 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
168.07154484 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
26.3Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
10
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
156
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
1
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)
NIST Number
298365
Library
Main library
Total Peaks
36
m/z Top Peak
99
m/z 2nd Highest
43
m/z 3rd Highest
139
Thumbnail
NIST Number
216671
Library
Replicate library
Total Peaks
29
m/z Top Peak
99
m/z 2nd Highest
55
m/z 3rd Highest
70
Thumbnail
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law2-Methyl-2-butyl methylphosphonofluoridatehttp://www.nist.gov/srd/nist1a.cfm
- SpectraBasetert-Pentyl methylphosphonofluoridoatehttps://spectrabase.com/spectrum/100Okc3Zhwdtert-Pentyl methylphosphonofluoridoatehttps://spectrabase.com/spectrum/9kdXjiIiYs4
- Springer Nature
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- NCBI
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