Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:14:34 UTC

Update Date

2021-09-26 23:12:33 UTC

HMDB ID

HMDB0256692

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-Butoxybutan-1-ol

Description

(2S)-2-Butoxybutan-1-ol, also known as poly(tetramethylene oxide) or ptmeg 1000, belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Based on a literature review very few articles have been published on (2S)-2-Butoxybutan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-butoxybutan-1-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-Butoxybutan-1-ol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

COMPND    HMDB0256692
HETATM    1  C1  UNL     1       3.690  -1.121  -0.621  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.338  -0.888   0.004  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.209   0.625   0.204  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.864   0.876   0.828  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.133   0.405  -0.022  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.393   0.623   0.526  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.100  -0.677   0.768  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.318  -1.500  -0.448  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.177   1.577  -0.337  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.423   1.776   0.228  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.934  -0.267  -1.285  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.635  -2.086  -1.187  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.430  -1.201   0.203  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.510  -1.254  -0.609  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.322  -1.391   0.980  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.031   1.014   0.805  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.223   1.134  -0.773  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.706   1.932   1.102  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.783   0.263   1.772  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.245   1.120   1.505  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.479  -1.262   1.479  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.062  -0.489   1.289  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.107  -2.262  -0.224  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.654  -0.954  -1.337  1.00  0.00           H  
HETATM   25  H15 UNL     1      -1.409  -2.089  -0.722  1.00  0.00           H  
HETATM   26  H16 UNL     1      -2.200   1.235  -1.368  1.00  0.00           H  
HETATM   27  H17 UNL     1      -1.624   2.551  -0.314  1.00  0.00           H  
HETATM   28  H18 UNL     1      -3.350   2.310   1.045  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
CONECT    6    7    9   20
CONECT    7    8   21   22
CONECT    8   23   24   25
CONECT    9   10   26   27
CONECT   10   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
PTMEG 1000	HMDB
PTMEG compound	HMDB
Poly(tetramethylene oxide)	HMDB
Polytetramethylene glycol	HMDB
Poly(tetramethylene ether)glycol	HMDB
PolyTMO	HMDB
Polytetramethylene oxide	HMDB

Chemical Formula

C₈H₁₈O₂

Average Molecular Weight

146.23

Monoisotopic Molecular Weight

146.13067982

IUPAC Name

2-butoxybutan-1-ol

Traditional Name

2-butoxybutan-1-ol

CAS Registry Number

Not Available

SMILES

CCCCOC(CC)CO

InChI Identifier

InChI=1S/C8H18O2/c1-3-5-6-10-8(4-2)7-9/h8-9H,3-7H2,1-2H3

InChI Key

BJZYYSAMLOBSDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Substituents

Dialkyl ether
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.96	ALOGPS
logP	1.7	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	14.68	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	42.12 m³·mol⁻¹	ChemAxon
Polarizability	18 Å³	ChemAxon
Number of Rings	0	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
DeepCCS	[M+H]+	139.16	30932474
DeepCCS	[M-H]-	136.992	30932474
DeepCCS	[M-2H]-	172.884	30932474
DeepCCS	[M+Na]+	147.862	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Butoxybutan-1-ol	CCCCOC(CC)CO	1549.6	Standard polar	33892256
(2S)-2-Butoxybutan-1-ol	CCCCOC(CC)CO	1016.4	Standard non polar	33892256
(2S)-2-Butoxybutan-1-ol	CCCCOC(CC)CO	1038.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Butoxybutan-1-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9100000000-21bcd9ad1a53b8209e02	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Butoxybutan-1-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Butoxybutan-1-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Butoxybutan-1-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10606649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21225521

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2S)-2-Butoxybutan-1-ol (HMDB0256692)

MOL for HMDB0256692 ((2S)-2-Butoxybutan-1-ol)

3D MOL for HMDB0256692 ((2S)-2-Butoxybutan-1-ol)

3D SDF for HMDB0256692 ((2S)-2-Butoxybutan-1-ol)

3D-SDF for HMDB0256692 ((2S)-2-Butoxybutan-1-ol)

PDB for HMDB0256692 ((2S)-2-Butoxybutan-1-ol)

3D PDB for HMDB0256692 ((2S)-2-Butoxybutan-1-ol)

SMILES for HMDB0256692 ((2S)-2-Butoxybutan-1-ol)

INCHI for HMDB0256692 ((2S)-2-Butoxybutan-1-ol)

Structure for HMDB0256692 ((2S)-2-Butoxybutan-1-ol)

3D Structure for HMDB0256692 ((2S)-2-Butoxybutan-1-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra