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Showing NP-Card for 2-Buten-1-ol (NP0337576)

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Record Information
Version2.0
Created at2024-09-11 11:27:07 UTC
Updated at2024-09-11 11:27:08 UTC
NP-MRD IDNP0337576
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Buten-1-ol
Description2-Buten-1-ol, also known as (cis)-2-butenol or 2-butenyl alcohol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). 2-Buten-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-Buten-1-ol has been detected, but not quantified in, fats and oils. This could make 2-buten-1-ol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337576 (2-Buten-1-ol)


  Mrv0541 05061307242D          

  5  4  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
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3D MOL for NP0337576 (2-Buten-1-ol)

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3D SDF for NP0337576 (2-Buten-1-ol)

  Mrv0541 05061307242D          

  5  4  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2-

> <INCHI_KEY>
WCASXYBKJHWFMY-IHWYPQMZSA-N

> <FORMULA>
C4H8O

> <MOLECULAR_WEIGHT>
72.1057

> <EXACT_MASS>
72.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.377204155147682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-en-1-ol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.5993077493333333

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.217770308245516

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2661472671734098

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
23.0975

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
crotyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337576 (2-Buten-1-ol)
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PDB for NP0337576 (2-Buten-1-ol)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0337576 (2-Buten-1-ol)
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SMILES for NP0337576 (2-Buten-1-ol)
C\C=C/CO
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INCHI for NP0337576 (2-Buten-1-ol)
InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2-
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Synonyms
ValueSource
(cis)-But-2-enolHMDB
(cis)-2-ButenolHMDB
(cis)-2-Buten-1-olHMDB
(Z)-2-Buten-1-olHMDB
(cis)-2-Butenyl alcoholHMDB
(cis)-Crotyl alcoholHMDB
2-Butene-1-olHMDB
2-ButenolHMDB
2-Butenyl alcoholHMDB
3-Methyl-2-buten-1-olHMDB
3-Methylallyl alcoholHMDB
Crotonyl alcoholHMDB
Crotyl alcoholHMDB
PropenylcarbinolHMDB
Chemical FormulaC4H8O
Average Mass72.1057 Da
Monoisotopic Mass72.05751 Da
IUPAC Name(2Z)-but-2-en-1-ol
Traditional Namecrotyl alcohol
CAS Registry NumberNot Available
SMILES
C\C=C/CO
InChI Identifier
InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2-
InChI KeyWCASXYBKJHWFMY-IHWYPQMZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentPrimary alcohols  
Alternative Parents
Substituents
  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.77ALOGPS
logP0.6ChemAxon
logS0.47ALOGPS
pKa (Strongest Acidic)16.22ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.1 m³·mol⁻¹ChemAxon
Polarizability8.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033858  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012042  
KNApSAcK IDNot Available
Chemspider ID558887  
KEGG Compound IDNot Available
BioCyc IDCPD-13230  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound643789  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available