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Showing NP-Card for 2,3,4-Trimethyl-3-pentanol (NP0336713)

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Record Information
Version2.0
Created at2024-09-11 07:31:38 UTC
Updated at2024-09-11 07:31:38 UTC
NP-MRD IDNP0336713
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3,4-Trimethyl-3-pentanol
Description2,3,4-Trimethyl-3-pentanol, also known as 1,1-diisopropylethanol or fema 3903, belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 2,3,4-Trimethyl-3-pentanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,3,4-Trimethyl-3-pentanol is a fruity tasting compound. Outside of the human body, 2,3,4-Trimethyl-3-pentanol has been detected, but not quantified in, alcoholic beverages and fruits. This could make 2,3,4-trimethyl-3-pentanol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336713 (2,3,4-Trimethyl-3-pentanol)


  Mrv0541 05061308552D          

  9  8  0  0  0  0            999 V2000
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    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
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for NP0336713 (2,3,4-Trimethyl-3-pentanol)

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3D SDF for NP0336713 (2,3,4-Trimethyl-3-pentanol)

  Mrv0541 05061308552D          

  9  8  0  0  0  0            999 V2000
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    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
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336713

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)(O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-6(2)8(5,9)7(3)4/h6-7,9H,1-5H3

> <INCHI_KEY>
PLSMHHUFDLYURK-UHFFFAOYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.2279

> <EXACT_MASS>
130.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.342233660242787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4-trimethylpentan-3-ol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.310373021666666

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5686950508267897

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.058099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-pentanol, 2,3,4-trimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336713 (2,3,4-Trimethyl-3-pentanol)
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PDB for NP0336713 (2,3,4-Trimethyl-3-pentanol)
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       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    7                                                            
CONECT    5    8                                                            
CONECT    6    1    2    8                                                  
CONECT    7    3    4    8                                                  
CONECT    8    5    6    7    9                                             
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0336713 (2,3,4-Trimethyl-3-pentanol)
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SMILES for NP0336713 (2,3,4-Trimethyl-3-pentanol)
CC(C)C(C)(O)C(C)C
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INCHI for NP0336713 (2,3,4-Trimethyl-3-pentanol)
InChI=1S/C8H18O/c1-6(2)8(5,9)7(3)4/h6-7,9H,1-5H3
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Synonyms
ValueSource
1,1-DiisopropylethanolHMDB
DiisopropylmethylcarbinolHMDB
FEMA 3903HMDB
Chemical FormulaC8H18O
Average Mass130.2279 Da
Monoisotopic Mass130.13577 Da
IUPAC Name2,3,4-trimethylpentan-3-ol
Traditional Name3-pentanol, 2,3,4-trimethyl-
CAS Registry NumberNot Available
SMILES
CC(C)C(C)(O)C(C)C
InChI Identifier
InChI=1S/C8H18O/c1-6(2)8(5,9)7(3)4/h6-7,9H,1-5H3
InChI KeyPLSMHHUFDLYURK-UHFFFAOYSA-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 tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentTertiary alcohols  
Alternative Parents
Substituents
  • Tertiary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP2.54ALOGPS
logP2.31ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-0.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.06 m³·mol⁻¹ChemAxon
Polarizability16.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036166  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015020  
KNApSAcK IDNot Available
Chemspider ID454012  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520484  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available