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Showing NP-Card for (S)-2-Methyl-1-butanol (NP0331084)

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Record Information
Version2.0
Created at2022-09-20 16:49:20 UTC
Updated at2022-09-20 16:56:52 UTC
NP-MRD IDNP0331084
Secondary Accession NumbersNone
Natural Product Identification
Common Name (S)-2-Methyl-1-butanol
Description(S)-2-methylbutan-1-ol 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). (S)-2-Methyl-1-butanol was first documented in 2014 (PMID: 25370918). Based on a literature review very few articles have been published on (S)-2-methylbutan-1-ol (PMID: 29430578).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331084 ( (S)-2-Methyl-1-butanol )


  Mrv1652309202218492D          

  6  5  0  0  1  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for NP0331084 ( (S)-2-Methyl-1-butanol )

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3D SDF for NP0331084 ( (S)-2-Methyl-1-butanol )

  Mrv1652309202218492D          

  6  5  0  0  1  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331084

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1

> <INCHI_KEY>
QPRQEDXDYOZYLA-YFKPBYRVSA-N

> <FORMULA>
C5H12O

> <MOLECULAR_WEIGHT>
88.15

> <EXACT_MASS>
88.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
10.991957097466742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-methylbutan-1-ol

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.1702947723333335

> <ALOGPS_LOGS>
-0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.501123795275216

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7048084519466205

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.606499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-(-)-2-methyl-1-butanol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0331084 ( (S)-2-Methyl-1-butanol )
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PDB for NP0331084 ( (S)-2-Methyl-1-butanol )
HEADER    PROTEIN                                 20-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-SEP-22         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0331084 ( (S)-2-Methyl-1-butanol )
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SMILES for NP0331084 ( (S)-2-Methyl-1-butanol )
CC[C@H](C)CO
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INCHI for NP0331084 ( (S)-2-Methyl-1-butanol )
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1
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Synonyms
ValueSource
(2S)-2-Methyl-1-butanolChEBI
(S)-(-)-2-Methyl-1-butanolChEBI
(S)-2-Methyl-1-butanolChEBI
Chemical FormulaC5H12O
Average Mass88.1500 Da
Monoisotopic Mass88.08882 Da
IUPAC Name(2S)-2-methylbutan-1-ol
Traditional Name(S)-(-)-2-methyl-1-butanol
CAS Registry NumberNot Available
SMILES
CC[C@H](C)CO
InChI Identifier
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1
InChI KeyQPRQEDXDYOZYLA-YFKPBYRVSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, simulated)Ahselim2022-10-07View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, simulated)Ahselim2022-09-26View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, simulated)Ahselim2022-09-20View Spectrum
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 Descriptors
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
logP1.24ALOGPS
logP1.17ChemAxon
logS-0.32ALOGPS
pKa (Strongest Acidic)17.5ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.61 m³·mol⁻¹ChemAxon
Polarizability10.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2005805  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2723602  
PDB IDNot Available
ChEBI ID50625  
Good Scents IDrw1142101  
References
General References
  1. Silva WD, Millar JG, Hanks LM, Costa CM, Leite MOG, Tonelli M, Bento JMS: Interspecific Cross-Attraction between the South American Cerambycid Beetles Cotyclytus curvatus and Megacyllene acuta is Averted by Minor Pheromone Components. J Chem Ecol. 2018 Mar;44(3):268-275. doi: 10.1007/s10886-018-0933-5. Epub 2018 Feb 12. [PubMed:29430578  ] 
  2. Yu Y, Jang EB, Siderhurst MS: Differential field responses of the little fire ant, Wasmannia auropunctata (Roger), to alarm pheromone enantiomers. J Chem Ecol. 2014 Dec;40(11-12):1277-85. doi: 10.1007/s10886-014-0516-z. Epub 2014 Nov 5. [PubMed:25370918  ]