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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:24 UTC

Update Date

2023-02-21 17:20:34 UTC

HMDB ID

HMDB0031456

Secondary Accession Numbers

HMDB31456

Metabolite Identification

Common Name

2-Methylpropan-2-ol

Description

2-Methylpropan-2-ol is found in ginger. tert-Butanol, or 2-methyl-2-propanol (colourless liquid or white solid, depending on the ambient temperature), is the simplest tertiary alcohol. It is one of the four isomers of butanol. tert-Butanol is a clear liquid with a camphor-like odor. It is very soluble in water and miscible with ethanol and diethyl ether. It is unique among the isomers of butanol because it tends to be a solid at room temperature, with a melting point slightly above 25C. (Wikipedia

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
(CH3)3C-OH	ChEBI
1,1-Dimethylethanol	ChEBI
t-Butanol	ChEBI
t-Butyl alchohol	ChEBI
t-Butylalkohol	ChEBI
Tert-butyl alcohol	ChEBI
TERTIARY-butyl alcohol	ChEBI
Trimethylcarbinol	ChEBI
Trimethylmethanol	ChEBI
2-Methyl N-propan-2-ol	HMDB
2-Methyl-2-propanol	HMDB
Alcohol, tert-butyl	HMDB, MeSH
Dimethylethanol	HMDB
t-Butyl alcohol	HMDB
t-Butyl hydroxide	HMDB
Tert-butanol	HMDB
Tert-butyl hydroxide	HMDB
Tert-butylalcohol	HMDB
Trimethyl carbinol	HMDB
Trimethyl methanol	HMDB
Trimethyl-methanol	HMDB
Alcohol, tertiary-butyl	MeSH, HMDB
Tertiary butyl alcohol	MeSH, HMDB
t Butanol	MeSH, HMDB
Tert butanol	MeSH, HMDB
Tert butyl alcohol	MeSH, HMDB

Chemical Formula

C₄H₁₀O

Average Molecular Weight

74.1216

Monoisotopic Molecular Weight

74.073164942

IUPAC Name

2-methylpropan-2-ol

Traditional Name

2-methyl-2-propanol

CAS Registry Number

75-65-0

SMILES

CC(C)(C)O

InChI Identifier

InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

InChI Key

DKGAVHZHDRPRBM-UHFFFAOYSA-N

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 ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Tertiary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary alcohol (CHEBI:45895 )

Ontology

Physiological effect

Organoleptic effect

Odor

Camphor

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031456)
Cytoplasm (HMDB: HMDB0031456)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031456)

Source

Endogenous

Endogenous (HMDB: HMDB0031456)

Plant

Plant (HMDB: HMDB0031456)

Exogenous

Food

Food (HMDB: HMDB0031456)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0031456)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	25.4 °C	Not Available
Boiling Point	82.40 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1000 mg/mL at 25 °C	Not Available
LogP	0.35	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	154 g/L	ALOGPS
logP	0.7	ALOGPS
logP	0.54	ChemAxon
logS	0.32	ALOGPS
pKa (Strongest Acidic)	18.09	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	22.07 m³·mol⁻¹	ChemAxon
Polarizability	8.94 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
DarkChem	[M+H]+	112.982	31661259
DarkChem	[M-H]-	107.242	31661259
DeepCCS	[M+H]+	125.383	30932474
DeepCCS	[M-H]-	123.4	30932474
DeepCCS	[M-2H]-	159.201	30932474
DeepCCS	[M+Na]+	133.763	30932474
AllCCS	[M+H]+	121.0	32859911
AllCCS	[M+H-H2O]+	116.6	32859911
AllCCS	[M+NH4]+	125.1	32859911
AllCCS	[M+Na]+	126.2	32859911
AllCCS	[M-H]-	132.9	32859911
AllCCS	[M+Na-2H]-	138.6	32859911
AllCCS	[M+HCOO]-	144.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylpropan-2-ol	CC(C)(C)O	863.0	Standard polar	33892256
2-Methylpropan-2-ol	CC(C)(C)O	518.0	Standard non polar	33892256
2-Methylpropan-2-ol	CC(C)(C)O	483.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methylpropan-2-ol,1TMS,isomer #1	CC(C)(C)O[Si](C)(C)C	691.4	Semi standard non polar	33892256
2-Methylpropan-2-ol,1TBDMS,isomer #1	CC(C)(C)O[Si](C)(C)C(C)(C)C	916.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropan-2-ol EI-B (Non-derivatized)	splash10-0a4i-9000000000-71044e5a650abb3d5b60	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropan-2-ol EI-B (Non-derivatized)	splash10-0a4i-9000000000-e1e141eb4262f5c1a3e6	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropan-2-ol EI-B (Non-derivatized)	splash10-0a4i-9000000000-de7e1d9fd31a3d61613f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropan-2-ol EI-B (Non-derivatized)	splash10-0a4i-9000000000-6712497b9eeb1353c71a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropan-2-ol EI-B (Non-derivatized)	splash10-0a4i-9000000000-71044e5a650abb3d5b60	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropan-2-ol EI-B (Non-derivatized)	splash10-0a4i-9000000000-e1e141eb4262f5c1a3e6	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropan-2-ol EI-B (Non-derivatized)	splash10-0a4i-9000000000-de7e1d9fd31a3d61613f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropan-2-ol EI-B (Non-derivatized)	splash10-0a4i-9000000000-6712497b9eeb1353c71a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9000000000-65e69abee9404e664df2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropan-2-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9100000000-b73ffe3b2d82b1714dcb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropan-2-ol 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 - 2-Methylpropan-2-ol 10V, Positive-QTOF	splash10-004i-9000000000-ca19c44f73a1dccab5a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 20V, Positive-QTOF	splash10-004i-9000000000-ac023b2b1ce2ca5673a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 40V, Positive-QTOF	splash10-0a4l-9000000000-5a545ef0bc2b130c379b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 10V, Negative-QTOF	splash10-00di-9000000000-3557c9b7b0b9398f2036	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 20V, Negative-QTOF	splash10-00di-9000000000-d61d5f6174998980c367	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 40V, Negative-QTOF	splash10-00di-9000000000-883fa142a5870653a624	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 10V, Positive-QTOF	splash10-0a4i-9000000000-2aeeb231544bed908c5f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 20V, Positive-QTOF	splash10-0a4i-9000000000-b0818591ffca1f29c3ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 40V, Positive-QTOF	splash10-0a4i-9000000000-53bfeec057cd9311150f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 10V, Negative-QTOF	splash10-00di-9000000000-4256cf8850659dacd159	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 20V, Negative-QTOF	splash10-00di-9000000000-4256cf8850659dacd159	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 40V, Negative-QTOF	splash10-0ab9-9000000000-da8c30989484df97c2d3	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

DB03900

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006719

KNApSAcK ID

Not Available

Chemspider ID

6146

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tert-Butyl_alcohol

METLIN ID

Not Available

PubChem Compound

6386

PDB ID

TBU

ChEBI ID

45895

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1047291

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Nally J, Nazareno J, Polesuk J, Maulding HV: Alcoholysis of medicinally active 5-aminodibenzo(a,d)cycloheptenes. J Pharm Sci. 1975 Mar;64(3):437-40. [PubMed:1151629 ]
Simon LM, Laczko I, Demcsak A, Toth D, Kotorman M, Fulop L: The formation of amyloid-like fibrils of alpha-chymotrypsin in different aqueous organic solvents. Protein Pept Lett. 2012 May;19(5):544-50. [PubMed:22185498 ]
(). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .

Enzymes

Enzyme Details

1. Ribonuclease pancreatic

General function:: Involved in nucleic acid binding
Specific function:: Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single stranded and double stranded RNA
Gene Name:: RNASE1
Uniprot ID:: P07998
Molecular weight:: 17644.1

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]

Enzyme Details

2. Triosephosphate isomerase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: TPI1
Uniprot ID:: P60174
Molecular weight:: 26669.33

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]

Enzyme Details

3. Calmodulin

General function:: Involved in calcium ion binding
Specific function:: Calmodulin mediates the control of a large number of enzymes and other proteins by Ca(2+). Among the enzymes to be stimulated by the calmodulin-Ca(2+) complex are a number of protein kinases and phosphatases. Together with CEP110 and centrin, is involved in a genetic pathway that regulates the centrosome cycle and progression through cytokinesis
Gene Name:: CALM1
Uniprot ID:: P62158
Molecular weight:: 16837.5

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

4. Methionine aminopeptidase 2

General function:: Involved in aminopeptidase activity
Specific function:: Removes the amino-terminal methionine from nascent proteins. The catalytic activity of human METAP2 toward Met-Val peptides is consistently two orders of magnitude higher than that of METAP1, suggesting that it is responsible for processing proteins containing N-terminal Met-Val and Met-Thr sequences in vivo
Gene Name:: METAP2
Uniprot ID:: P50579
Molecular weight:: 52891.1

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Showing metabocard for 2-Methylpropan-2-ol (HMDB0031456)

MOL for HMDB0031456 (2-Methylpropan-2-ol)

3D MOL for HMDB0031456 (2-Methylpropan-2-ol)

3D SDF for HMDB0031456 (2-Methylpropan-2-ol)

3D-SDF for HMDB0031456 (2-Methylpropan-2-ol)

PDB for HMDB0031456 (2-Methylpropan-2-ol)

3D PDB for HMDB0031456 (2-Methylpropan-2-ol)

SMILES for HMDB0031456 (2-Methylpropan-2-ol)

INCHI for HMDB0031456 (2-Methylpropan-2-ol)

Structure for HMDB0031456 (2-Methylpropan-2-ol)

3D Structure for HMDB0031456 (2-Methylpropan-2-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra

Enzymes

References

References

References

References