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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:05:00 UTC

Update Date

2022-03-07 02:57:00 UTC

HMDB ID

HMDB0041402

Secondary Accession Numbers

HMDB41402

Metabolite Identification

Common Name

Butylcyclohexane

Description

Butylcyclohexane belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). Thus, butylcyclohexane is considered to be a hydrocarbon. Butylcyclohexane has been detected, but not quantified in, corns (Zea mays) and fruits. This could make butylcyclohexane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Butylcyclohexane.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0041402
     RDKit          3D
Butylcyclohexane
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.4183    0.2522   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    0.3084    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -0.9149    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -1.0044    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672    0.1264   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.4338    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.1286    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    0.4120   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    0.7604   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -0.1799   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    0.6126   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -0.8457   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    0.7518   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    0.3320    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    1.2447    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -0.9533    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   -1.7932    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -1.9441    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -1.1220   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    1.0382   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    0.0993    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    1.5504    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    0.1796    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -1.2189    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    1.3240    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352   -0.3550   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992    1.7914   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    0.6033   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -0.1254   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -1.2352   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
M  END

HMDB0041402
     RDKit          3D
Butylcyclohexane
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.4183    0.2522   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    0.3084    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -0.9149    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -1.0044    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672    0.1264   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.4338    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.1286    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    0.4120   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    0.7604   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -0.1799   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    0.6126   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -0.8457   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    0.7518   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    0.3320    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    1.2447    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -0.9533    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   -1.7932    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -1.9441    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -1.1220   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    1.0382   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    0.0993    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    1.5504    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    0.1796    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -1.2189    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    1.3240    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352   -0.3550   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992    1.7914   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    0.6033   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -0.1254   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -1.2352   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
M  END

COMPND    HMDB0041402
HETATM    1  C1  UNL     1       3.418   0.252  -0.529  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.754   0.308   0.831  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.861  -0.915   1.045  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.785  -1.004   0.023  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.167   0.126  -0.053  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.960   0.434   1.146  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.374  -0.129   1.113  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.174   0.412  -0.031  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.297   0.760  -1.217  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.122  -0.180  -1.205  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.448   0.613  -0.461  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.483  -0.846  -0.785  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.819   0.752  -1.311  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.559   0.332   1.591  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.152   1.245   0.959  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.534  -0.953   2.083  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.528  -1.793   0.897  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.223  -1.944   0.202  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.266  -1.122  -0.971  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.393   1.038  -0.364  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.530   0.099   2.109  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.095   1.550   1.260  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.853   0.180   2.070  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.307  -1.219   1.127  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.694   1.324   0.269  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.935  -0.355  -0.294  1.00  0.00           H  
HETATM   27  H17 UNL     1      -1.899   1.791  -1.134  1.00  0.00           H  
HETATM   28  H18 UNL     1      -2.826   0.603  -2.181  1.00  0.00           H  
HETATM   29  H19 UNL     1      -0.533  -0.125  -2.146  1.00  0.00           H  
HETATM   30  H20 UNL     1      -1.456  -1.235  -1.099  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   10   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   29   30
END

HMDB0041402
     RDKit          3D
Butylcyclohexane
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.4183    0.2522   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    0.3084    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -0.9149    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -1.0044    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672    0.1264   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.4338    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.1286    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    0.4120   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    0.7604   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -0.1799   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    0.6126   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -0.8457   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    0.7518   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    0.3320    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    1.2447    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -0.9533    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   -1.7932    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -1.9441    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -1.1220   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    1.0382   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    0.0993    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    1.5504    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    0.1796    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -1.2189    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    1.3240    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352   -0.3550   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992    1.7914   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    0.6033   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -0.1254   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -1.2352   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Butyl-cyclohexane	ChEMBL, HMDB
1-Cyclohexyl-butane	HMDB
1-Cyclohexylbutane	HMDB
N-Butyl-cyclohexane	HMDB
N-Butylcyclohexane	HMDB

Chemical Formula

C₁₀H₂₀

Average Molecular Weight

140.2658

Monoisotopic Molecular Weight

140.15650064

IUPAC Name

butylcyclohexane

Traditional Name

butylcyclohexane

CAS Registry Number

1678-93-9

SMILES

CCCCC1CCCCC1

InChI Identifier

InChI=1S/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3

InChI Key

GGBJHURWWWLEQH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Cycloalkanes

Direct Parent

Cycloalkanes

Alternative Parents

Not Available

Substituents

Cycloalkane
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Hydrocarbons (LMFA11000657 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041402)

Cellular substructure

Membrane (HMDB: HMDB0041402)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041402)

Source

Exogenous

Food

Food (HMDB: HMDB0041402)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041402)

Not Available

Nutrient (HMDB: HMDB0041402)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-74.7 °C	Not Available
Boiling Point	180.90 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1.14 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.227 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00067 g/L	ALOGPS
logP	5.58	ALOGPS
logP	4.29	ChemAxon
logS	-5.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.96 m³·mol⁻¹	ChemAxon
Polarizability	19.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	131.369	31661259
DarkChem	[M-H]-	127.442	31661259
DeepCCS	[M+H]+	142.28	30932474
DeepCCS	[M-H]-	139.999	30932474
DeepCCS	[M-2H]-	176.086	30932474
DeepCCS	[M+Na]+	151.207	30932474
AllCCS	[M+H]+	133.9	32859911
AllCCS	[M+H-H2O]+	129.5	32859911
AllCCS	[M+NH4]+	138.1	32859911
AllCCS	[M+Na]+	139.3	32859911
AllCCS	[M-H]-	140.6	32859911
AllCCS	[M+Na-2H]-	142.5	32859911
AllCCS	[M+HCOO]-	144.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butylcyclohexane	CCCCC1CCCCC1	1132.4	Standard polar	33892256
Butylcyclohexane	CCCCC1CCCCC1	1035.5	Standard non polar	33892256
Butylcyclohexane	CCCCC1CCCCC1	1033.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Butylcyclohexane EI-B (Non-derivatized)	splash10-001i-9000000000-603c89bf672005100849	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butylcyclohexane CI-B (Non-derivatized)	splash10-000i-2900000000-060457139701137f2400	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butylcyclohexane EI-B (Non-derivatized)	splash10-001i-9000000000-603c89bf672005100849	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butylcyclohexane CI-B (Non-derivatized)	splash10-000i-2900000000-060457139701137f2400	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butylcyclohexane GC-MS (Non-derivatized) - 70eV, Positive	splash10-01rw-9300000000-b714f5c5385ec00bb671	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butylcyclohexane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butylcyclohexane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylcyclohexane 10V, Positive-QTOF	splash10-0006-1900000000-4c6a2ae28d5aa8342dff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylcyclohexane 20V, Positive-QTOF	splash10-0007-9500000000-c20505943eae91724b00	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylcyclohexane 40V, Positive-QTOF	splash10-052f-9100000000-c8453271c6fe5bc16bcb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylcyclohexane 10V, Negative-QTOF	splash10-000i-0900000000-33aaa34a415ef13c00e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylcyclohexane 20V, Negative-QTOF	splash10-000i-0900000000-910025d368e0f53d344a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylcyclohexane 40V, Negative-QTOF	splash10-007t-7900000000-1928c3bfb8bf5a4aaffd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylcyclohexane 10V, Positive-QTOF	splash10-0537-9300000000-9032cc0f5f8367d54dc9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylcyclohexane 20V, Positive-QTOF	splash10-0a4l-9000000000-e2914753c14e5c3bf24a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylcyclohexane 40V, Positive-QTOF	splash10-052f-9000000000-f0c6f7c2985272911ff6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylcyclohexane 10V, Negative-QTOF	splash10-000i-0900000000-61228056f9f6f21ecfb6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylcyclohexane 20V, Negative-QTOF	splash10-000i-0900000000-7ac250d4045cd5a59c91	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylcyclohexane 40V, Negative-QTOF	splash10-0019-6900000000-b9e353de4b87f4540c05	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021341

KNApSAcK ID

C00053927

Chemspider ID

14753

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15506

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1226261

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

MacKinnon G, Duncan HJ: Phytotoxicity of branched cyclohexanes found in the volatile fraction of diesel fuel on germination of selected grass species. Chemosphere. 2013 Jan;90(3):952-7. doi: 10.1016/j.chemosphere.2012.06.038. Epub 2012 Jul 21. [PubMed:22824734 ]
Gill G, Pawar DM, Noe EA: Conformational study of cis-1,4-di-tert-butylcyclohexane by dynamic NMR spectroscopy and computational methods. Observation of chair and twist-boat conformations. J Org Chem. 2005 Dec 23;70(26):10726-31. [PubMed:16355992 ]
Mandanici A, Cutroni M, Triolo A, Rodriguez-Mora V, Ramos MA: Thermodynamic study of alkyl-cyclohexanes in liquid, glassy, and crystalline states. J Chem Phys. 2006 Aug 7;125(5):054514. [PubMed:16942233 ]
Juvonen RO, Gynther J, Pasanen M, Alhava E, Poso A: Pronounced differences in inhibition potency of lactone and non-lactone compounds for mouse and human coumarin 7-hydroxylases (CYP2A5 and CYP2A6). Xenobiotica. 2000 Jan;30(1):81-92. [PubMed:10659953 ]
Aam BB, Myhre O, Fonnum F: Transcellular signalling pathways and TNF-alpha release involved in formation of reactive oxygen species in rat alveolar macrophages exposed to tert-butylcyclohexane. Arch Toxicol. 2003 Dec;77(12):678-84. Epub 2003 Sep 10. [PubMed:13680096 ]
Dreiem A, Myhre O, Fonnum F: Involvement of the extracellular signal regulated kinase pathway in hydrocarbon-induced reactive oxygen species formation in human neutrophil granulocytes. Toxicol Appl Pharmacol. 2003 Jul 15;190(2):102-10. [PubMed:12878040 ]
Devine AB, Lack RE: Structure and biological activity of steroids. I. The hydrogen-bonding properties of halogenohydrins in the t-butylcyclohexane and steroid series. J Chem Soc Perkin 1. 1966;21:1902-7. [PubMed:5950799 ]
Rivedal E, Mikalsen SO, Roseng LE, Sanner T, Eide I: Effects of hydrocarbons on transformation and intercellular communication in Syrian hamster embryo cells. Pharmacol Toxicol. 1992 Jul;71(1):57-61. [PubMed:1523195 ]
Ma Y, Ramirez A, Singh KJ, Keresztes I, Collum DB: Lithium diisopropylamide solvated by hexamethylphosphoramide: substrate-dependent mechanisms for dehydrobrominations. J Am Chem Soc. 2006 Dec 6;128(48):15399-404. [PubMed:17132006 ]
Henningsen GM, Yu KO, Salomon RA, Ferry MJ, Lopez I, Roberts J, Serve MP: The metabolism of t-butylcyclohexane in Fischer-344 male rats with hyaline droplet nephropathy. Toxicol Lett. 1987 Dec;39(2-3):313-8. [PubMed:3686558 ]
Landstetter C, Wallner G: Determination of strontium-90 in deer bones by liquid scintillation spectrometry after separation on Sr-specific ion exchange columns. J Environ Radioact. 2006;87(3):315-24. Epub 2006 Feb 20. [PubMed:16488519 ]
Dreiem A, Ring A, Fonnum F: Organic solvent-induced cell death in rat cerebellar granule cells: structure dependence of c10 hydrocarbons and relationship to reactive oxygen species formation. Neurotoxicology. 2005 Jun;26(3):321-30. [PubMed:15935204 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Butylcyclohexane (HMDB0041402)

MOL for HMDB0041402 (Butylcyclohexane)

3D MOL for HMDB0041402 (Butylcyclohexane)

3D SDF for HMDB0041402 (Butylcyclohexane)

3D-SDF for HMDB0041402 (Butylcyclohexane)

PDB for HMDB0041402 (Butylcyclohexane)

3D PDB for HMDB0041402 (Butylcyclohexane)

SMILES for HMDB0041402 (Butylcyclohexane)

INCHI for HMDB0041402 (Butylcyclohexane)

Structure for HMDB0041402 (Butylcyclohexane)

3D Structure for HMDB0041402 (Butylcyclohexane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra