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Showing metabocard for 3-Methyl-2-butanol (HMDB0033777)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:32:21 UTC
Update Date2023-02-21 17:23:37 UTC
HMDB IDHMDB0033777
Secondary Accession Numbers
  • HMDB33777
Metabolite Identification
Common Name3-Methyl-2-butanol
Description3-Methyl-2-butanol, also known as (CH3)2CHCH(OH)CH3 or 1,2-dimethylpropanol, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 3-Methyl-2-butanol (IUPAC name, commonly called sec-isoamyl alcohol) is an organic chemical compound. 3-Methyl-2-butanol is a fruity tasting compound. 3-methyl-2-butanol has been detected, but not quantified, in several different foods, such as alcoholic beverages, citrus, fruits, and pomes.
Structure
Data?1677000217
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033777 (3-Methyl-2-butanol)


  Mrv1652305261923572D          

  6  5  0  0  0  0            999 V2000
    0.8250    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  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033777 (3-Methyl-2-butanol)

HMDB0033777
     RDKit          3D
3-Methyl-2-butanol
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.6648    0.2194   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    0.1900    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -0.9382    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    0.0449   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -0.0046    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    1.1948   -1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872   -0.8310   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182    0.7301   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    0.7749   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786    1.1830    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -1.8716    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -1.0501    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798   -0.6976    2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -0.8685   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    0.8633    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    0.0396   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -0.9733    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    1.9948   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
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3D SDF for HMDB0033777 (3-Methyl-2-butanol)


  Mrv1652305261923572D          

  6  5  0  0  0  0            999 V2000
    0.8250    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  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033777

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3

> <INCHI_KEY>
MXLMTQWGSQIYOW-UHFFFAOYSA-N

> <FORMULA>
C5H12O

> <MOLECULAR_WEIGHT>
88.1482

> <EXACT_MASS>
88.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
10.901424777174142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutan-2-ol

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.142301132

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.17649727472355

> <JCHEM_PKA_STRONGEST_BASIC>
-1.40940009203592

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.4243

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-butanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033777 (3-Methyl-2-butanol)

HMDB0033777
     RDKit          3D
3-Methyl-2-butanol
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.6648    0.2194   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    0.1900    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -0.9382    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    0.0449   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -0.0046    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    1.1948   -1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872   -0.8310   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182    0.7301   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    0.7749   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786    1.1830    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -1.8716    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -1.0501    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798   -0.6976    2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -0.8685   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    0.8633    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    0.0396   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -0.9733    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    1.9948   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
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PDB for HMDB0033777 (3-Methyl-2-butanol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       1.540   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       2.310   1.334   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    4                                                            
CONECT    2    4                                                            
CONECT    3    5                                                            
CONECT    4    1    2    5                                                  
CONECT    5    3    4    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 HMDB0033777 (3-Methyl-2-butanol)

COMPND    HMDB0033777
HETATM    1  C1  UNL     1      -1.665   0.219  -0.775  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.520   0.190   0.238  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.766  -0.938   1.186  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.727   0.045  -0.571  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.986  -0.005   0.251  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.827   1.195  -1.384  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.887  -0.831  -1.074  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.318   0.730  -1.710  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.531   0.775  -0.413  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.579   1.183   0.763  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.345  -1.872   0.787  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.887  -1.050   1.278  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.380  -0.698   2.205  1.00  0.00           H  
HETATM   14  H8  UNL     1       0.658  -0.868  -1.163  1.00  0.00           H  
HETATM   15  H9  UNL     1       2.116   0.863   0.904  1.00  0.00           H  
HETATM   16  H10 UNL     1       2.840   0.040  -0.486  1.00  0.00           H  
HETATM   17  H11 UNL     1       2.112  -0.973   0.787  1.00  0.00           H  
HETATM   18  H12 UNL     1       0.611   1.995  -0.824  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4   10
CONECT    3   11   12   13
CONECT    4    5    6   14
CONECT    5   15   16   17
CONECT    6   18
END
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SMILES for HMDB0033777 (3-Methyl-2-butanol)

CC(C)C(C)O
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INCHI for HMDB0033777 (3-Methyl-2-butanol)

InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(+/-)-3-methyl-2-butanolChEBI
(CH3)2chch(OH)CH3ChEBI
1,2-Dimethyl-1-propanolChEBI
1,2-DimethylpropanolChEBI
2-Methyl-3-butanolChEBI
DL-3-Methyl-2-butanolChEBI
IsopropylmethylcarbinolChEBI
MethylisopropylcarbinolChEBI
Sec-isoamyl alcoholChEBI
(+)-3-Methyl-2-butanolHMDB
(S)-(+)-3-Methyl-2-butanolHMDB
3-Methyl butan-2-olHMDB
3-Methyl-(S)-2-butanolHMDB
3-Methyl-butan-2-olHMDB
3-Methylbutan-2-olHMDB
FEMA 3703HMDB
Isopropyl methyl carbinolHMDB
Chemical FormulaC5H12O
Average Molecular Weight88.1482
Monoisotopic Molecular Weight88.088815006
IUPAC Name3-methylbutan-2-ol
Traditional Name3-methyl-2-butanol
CAS Registry Number598-75-4
SMILES
CC(C)C(C)O
InChI Identifier
InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3
InChI KeyMXLMTQWGSQIYOW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point112.00 to 114.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility56 mg/mL at 25 °CNot Available
LogP1.28Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility69.2 g/LALOGPS
logP0.89ALOGPS
logP1.14ChemAxon
logS-0.11ALOGPS
pKa (Strongest Acidic)18.18ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.42 m³·mol⁻¹ChemAxon
Polarizability10.9 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+117.55331661259
DarkChem[M-H]-112.27231661259
DeepCCS[M+H]+124.05430932474
DeepCCS[M-H]-122.0830932474
DeepCCS[M-2H]-157.72430932474
DeepCCS[M+Na]+132.34430932474
AllCCS[M+H]+124.632859911
AllCCS[M+H-H2O]+120.332859911
AllCCS[M+NH4]+128.632859911
AllCCS[M+Na]+129.832859911
AllCCS[M-H]-130.532859911
AllCCS[M+Na-2H]-135.332859911
AllCCS[M+HCOO]-140.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.81 minutes32390414
Predicted by Siyang on May 30, 202210.8586 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.53 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid47.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1425.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid388.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid120.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid223.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid75.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid384.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid451.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)106.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid758.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid320.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid994.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid261.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid271.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate390.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA367.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water51.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methyl-2-butanolCC(C)C(C)O1077.1Standard polar33892256
3-Methyl-2-butanolCC(C)C(C)O651.3Standard non polar33892256
3-Methyl-2-butanolCC(C)C(C)O683.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methyl-2-butanol,1TMS,isomer #1CC(C)C(C)O[Si](C)(C)C819.8Semi standard non polar33892256
3-Methyl-2-butanol,1TBDMS,isomer #1CC(C)C(C)O[Si](C)(C)C(C)(C)C1028.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Methyl-2-butanol EI-B (Non-derivatized)splash10-0002-9000000000-44d9d7a94ff7c26510212017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methyl-2-butanol EI-B (Non-derivatized)splash10-0002-9000000000-44d9d7a94ff7c26510212018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-2-butanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9000000000-78770a4dfd4ab16165622016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-2-butanol GC-MS (1 TMS) - 70eV, Positivesplash10-01b9-9600000000-1d779ee9179b0fcf504a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-2-butanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-2-butanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanol 10V, Positive-QTOFsplash10-00dr-9000000000-4ffd63b0ce27b825e1a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanol 20V, Positive-QTOFsplash10-00dr-9000000000-786b15ebd2470655b1812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanol 40V, Positive-QTOFsplash10-05fu-9000000000-3bafa42c637f0dc587652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanol 10V, Negative-QTOFsplash10-000i-9000000000-84df5a19c5fe06f511112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanol 20V, Negative-QTOFsplash10-000i-9000000000-2d4f8096c4f2056b59422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanol 40V, Negative-QTOFsplash10-00dr-9000000000-095d06adb318028450122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanol 10V, Negative-QTOFsplash10-000i-9000000000-dd8f1f11d4928285c04e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanol 20V, Negative-QTOFsplash10-000i-9000000000-d19500853c2051ed857e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanol 40V, Negative-QTOFsplash10-0006-9000000000-974b32fa427a46bc6ce02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanol 10V, Positive-QTOFsplash10-00di-9000000000-d08e71ee8dc88f8b3c632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanol 20V, Positive-QTOFsplash10-05fu-9000000000-25c97e1634d54d0061682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanol 40V, Positive-QTOFsplash10-052f-9000000000-ccb8f3acdd5694f9b66e2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011931
KNApSAcK IDNot Available
Chemspider ID11239
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Methyl-2-butanol
METLIN IDNot Available
PubChem Compound11732
PDB IDNot Available
ChEBI ID77517
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037501
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .