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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:47:32 UTC

Update Date

2023-02-21 17:21:35 UTC

HMDB ID

HMDB0032063

Secondary Accession Numbers

HMDB32063

Metabolite Identification

Common Name

4-tert-Butylphenol

Description

4-tert-Butylphenol, also known as butylphen or PTBP, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 4-tert-Butylphenol is a leather and oakmoss tasting compound. 4-tert-Butylphenol has been detected, but not quantified, in herbs and spices. 4-Tert-butylphenol is structurally similar to the melanin precursor tyrosine, and acts as a substrate for tyrosinase. 4-tert-Butylphenol is a potentially toxic compound. Tyrosinase oxidizes 4-tert-butylphenol to a quinone (4-tert-butylcyclohexa-3,5-diene-1,2-dione) which in turn rapidly reacts with glutathione (GSH). A depletion of the GSH defence system may allow the quinone to generate reactive oxygen species that damage melanocytes and induce apoptosis, leading to leukoderma/vitiligo.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(1,1-Dimethylethyl)phenol	ChEBI
4-Tert-butyl-phenol	ChEBI
Butylphen	ChEBI
p-t-Butyl phenol	ChEBI
p-Tert-butylphenol	ChEBI
Para-tertiary-butylphenol	ChEBI
PTBP	ChEBI
1-Hydroxy-4-tert-butylbenzene	HMDB
2-(4-Hydroxyphenyl)-2-methylpropane	HMDB
4-(1, 1-Dimethylethyl)phenol	HMDB
4-(1,1-Dimethylethyl)-phenol	HMDB
4-(1,1-Dimethylethyl)phenol, 9ci	HMDB
4-t-Butylphenol	HMDB
4-Tertiary-butylphenol	HMDB
FEMA 3918	HMDB
Lowinox 070	HMDB
Lowinox PTBT	HMDB
Lowinox TBMX	HMDB
p-(Tert-butyl)-phenol	HMDB
p-Sec-butylphenol	HMDB
p-t-Butylphenol	HMDB
p-Terc.butylfenol	HMDB
p-Tert-butyl-phenol	HMDB
T-Butylphenol	HMDB
Ucar butylphenol 4-T	HMDB
Ucar butylphenol 4-T flake	HMDB
4-(t-Butyl)phenol	HMDB

Chemical Formula

C₁₀H₁₄O

Average Molecular Weight

150.2176

Monoisotopic Molecular Weight

150.10446507

IUPAC Name

4-tert-butylphenol

Traditional Name

4-tert-butylphenol

CAS Registry Number

98-54-4

SMILES

CC(C)(C)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3

InChI Key

QHPQWRBYOIRBIT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:34444 )

Ontology

Physiological effect

Health effect

Skin and subcutaneous tissue disorder

Skin disorder

Vitiligo (HMDB: HMDB0032063)

Cellular substructure

Membrane (HMDB: HMDB0032063)
Cell membrane (HMDB: HMDB0032063)

Excreta

Biofluid or Excreta

Feces (PMID: 24130822)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0032063)

Enteral

Ingestion (HMDB: HMDB0032063)

Source

Endogenous

Endogenous (HMDB: HMDB0032063)

Plant

Plant (HMDB: HMDB0032063)

Exogenous

Food

Food (HMDB: HMDB0032063)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0032063)

Process

Not Available

Role

Industrial application

Food and nutrition

Food and nutrition (HMDB: HMDB0032063)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	99 °C	Not Available
Boiling Point	237.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.58 mg/mL at 25 °C	Not Available
LogP	3.31	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.65 g/L	ALOGPS
logP	3.47	ALOGPS
logP	3.21	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	10.24	ChemAxon
pKa (Strongest Basic)	-5.4	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	1	ChemAxon
Refractivity	46.7 m³·mol⁻¹	ChemAxon
Polarizability	17.64 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]+	132.94	31661259
DarkChem	[M-H]-	130.319	31661259
DeepCCS	[M+H]+	138.467	30932474
DeepCCS	[M-H]-	135.232	30932474
DeepCCS	[M-2H]-	172.439	30932474
DeepCCS	[M+Na]+	147.977	30932474
AllCCS	[M+H]+	128.5	32859911
AllCCS	[M+H-H2O]+	123.9	32859911
AllCCS	[M+NH4]+	132.7	32859911
AllCCS	[M+Na]+	133.9	32859911
AllCCS	[M-H]-	131.4	32859911
AllCCS	[M+Na-2H]-	132.8	32859911
AllCCS	[M+HCOO]-	134.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	5.51 minutes	32390414
Predicted by Siyang on May 30, 2022	15.4767 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.09 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2097.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	528.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	202.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	328.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	326.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	678.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	684.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1237.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	519.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1322.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	429.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	439.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	460.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	314.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	34.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-tert-Butylphenol	CC(C)(C)C1=CC=C(O)C=C1	2152.7	Standard polar	33892256
4-tert-Butylphenol	CC(C)(C)C1=CC=C(O)C=C1	1255.0	Standard non polar	33892256
4-tert-Butylphenol	CC(C)(C)C1=CC=C(O)C=C1	1286.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-tert-Butylphenol,1TMS,isomer #1	CC(C)(C)C1=CC=C(O[Si](C)(C)C)C=C1	1363.5	Semi standard non polar	33892256
4-tert-Butylphenol,1TBDMS,isomer #1	CC(C)(C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	1592.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 4-tert-Butylphenol EI-B (Non-derivatized)	splash10-000i-8900000000-fcc9d5515e40bf2ce9bf	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-tert-Butylphenol EI-B (Non-derivatized)	splash10-000i-2900000000-4db3c9778d301443456d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-tert-Butylphenol CI-B (Non-derivatized)	splash10-0002-0910000000-5f1bfd35cf8deb78b98c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-tert-Butylphenol EI-B (Non-derivatized)	splash10-000i-8900000000-fcc9d5515e40bf2ce9bf	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-tert-Butylphenol EI-B (Non-derivatized)	splash10-000i-2900000000-4db3c9778d301443456d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-tert-Butylphenol CI-B (Non-derivatized)	splash10-0002-0910000000-5f1bfd35cf8deb78b98c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-tert-Butylphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7c-6900000000-e6bc03dc9e08a393382a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-tert-Butylphenol GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-7950000000-9a3eb623432cc113e7c1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-tert-Butylphenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-tert-Butylphenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000i-5900000000-d83739407ea92534ecaf	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-tert-Butylphenol Orbitrap 5V, negative-QTOF	splash10-0002-0900000000-1b438e2954f692bde21c	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-tert-Butylphenol Orbitrap 6V, negative-QTOF	splash10-0002-0900000000-4869d097cbf53b54eac7	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-tert-Butylphenol Orbitrap 7V, negative-QTOF	splash10-0002-0900000000-eb91984e2eee362605ea	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-tert-Butylphenol Orbitrap 8V, negative-QTOF	splash10-001j-0900000000-6f41817f2d53326891f5	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-tert-Butylphenol Orbitrap 9V, negative-QTOF	splash10-001i-0900000000-743d3c04ea258d8d65f4	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-tert-Butylphenol Orbitrap 11V, negative-QTOF	splash10-001i-0900000000-5b6aa25385985d180564	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-tert-Butylphenol Orbitrap 12V, negative-QTOF	splash10-001i-1900000000-fd9628d81ef8f4e18133	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-tert-Butylphenol Orbitrap 14V, negative-QTOF	splash10-001i-2900000000-ccd8003868f8bdeccc5c	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-tert-Butylphenol n/a 10V, negative-QTOF	splash10-001i-0900000000-d8230f5f259df6fea000	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-tert-Butylphenol Orbitrap 7V, negative-QTOF	splash10-001i-1900000000-cfab9ce208c524adf321	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-tert-Butylphenol Orbitrap 8V, negative-QTOF	splash10-00lu-2900000000-b607a227fde521d76913	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-tert-Butylphenol Orbitrap 9V, negative-QTOF	splash10-014i-3900000000-81462e4176534374f843	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-tert-Butylphenol Orbitrap 11V, negative-QTOF	splash10-014i-2900000000-13838214504729aab127	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-tert-Butylphenol Orbitrap 12V, negative-QTOF	splash10-014i-2900000000-c76ede2275038ed75b6d	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenol 10V, Positive-QTOF	splash10-0udi-0900000000-e180d190b00910efa382	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenol 20V, Positive-QTOF	splash10-0udi-1900000000-57816f46479a4b16509f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenol 40V, Positive-QTOF	splash10-0kmi-4900000000-4d051f92232b77a4f222	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenol 10V, Negative-QTOF	splash10-0002-0900000000-22731f94c93a65d86fa7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenol 20V, Negative-QTOF	splash10-0002-0900000000-af037d6638ec1135f64a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenol 40V, Negative-QTOF	splash10-0002-3900000000-c10592e6ba17dd98b6ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenol 10V, Positive-QTOF	splash10-0udi-3900000000-fceeeeb8e46c4e45273b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenol 20V, Positive-QTOF	splash10-0a4i-9100000000-a55d19411e2dc8e43a3d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenol 40V, Positive-QTOF	splash10-0a4i-9100000000-b8f56188be6daa978d82	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenol 10V, Negative-QTOF	splash10-0002-0900000000-22917433edc8ad9dbc2e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenol 20V, Negative-QTOF	splash10-0002-0900000000-22917433edc8ad9dbc2e	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24130822	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24922509	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	autism	24130822	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Pervasive Developmental Disorder Not Otherwise Specified	24130822	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) non progressor	24922509	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) progressor	24922509	details

Associated Disorders and Diseases

Disease References

Autism
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]

Associated OMIM IDs

209850 (Autism)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7393

PDB ID

Not Available

ChEBI ID

34444

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1013761

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4-tert-Butylphenol (HMDB0032063)

MOL for HMDB0032063 (4-tert-Butylphenol)

3D MOL for HMDB0032063 (4-tert-Butylphenol)

3D SDF for HMDB0032063 (4-tert-Butylphenol)

3D-SDF for HMDB0032063 (4-tert-Butylphenol)

PDB for HMDB0032063 (4-tert-Butylphenol)

3D PDB for HMDB0032063 (4-tert-Butylphenol)

SMILES for HMDB0032063 (4-tert-Butylphenol)

INCHI for HMDB0032063 (4-tert-Butylphenol)

Structure for HMDB0032063 (4-tert-Butylphenol)

3D Structure for HMDB0032063 (4-tert-Butylphenol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra