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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-03-02 16:13:18 UTC

Update Date

2023-02-21 17:17:34 UTC

HMDB ID

HMDB0011724

Secondary Accession Numbers

HMDB11724

Metabolite Identification

Common Name

4-Hydroxybenzyl alcohol

Description

4-hydroxybenzyl alcohol is the cleavage product produced during the biosynthesis of the thiazole moiety of thiamine from tyrosine as part of the thiamine biosynthesis pathway. It is a derivative of benzyl alcohol which is used as a local anesthetic and to reduce pain associated with Lidocaine injection. Also, it is used in the manufacture of other benzyl compounds, as a pharmaceutical aid, and in perfumery and flavoring. Benzyl Alcohol is an aromatic alcohol used in a wide variety of cosmetic formulations as a fragrance component, preservative, solvent, and viscosity-decreasing agent. Benzyl Alcohol is metabolized to Benzoic Acid, which reacts with glycine and excreted as hippuric acid in the human body. Acceptable daily intakes were established by the World Health Organization at 5 mg/kg for Benzyl Alcohol. No adverse effects of benzyl alcohol have been seen in chronic exposure animal studies using rats and mice. Effects of Benzyl Alcohol in chronic exposure animal studies are limited to reduced feed intake and reduced growth. Some differences have been noted in one reproductive toxicity study using mice, but these were limited to lower maternal body weights and decreased mean litter weights. Another study also noted that fetal weight was decreased compared to controls, but a third study showed no differences between control and benzyl alcohol-treated groups. Benzyl Alcohol has been associated with an increased number of resorptions and malformations in hamsters, but there have been no reproductive or developmental toxicity findings in studies using mice and rats. Genotoxicity tests for benzyl alcohol are mostly negative, but there were some assays that were positive. Carcinogenicity studies, however, were negative. Clinical data indicates that benzyl alcohol can produce nonimmunologic contact urticaria and nonimmunologic immediate contact reactions, characterized by the appearance of wheals, erythema, and pruritis. 5% benzyl alcohol can elicit a reaction. Benzyl Alcohol is not a sensitizer at 10%. Benzyl Alcohol could be used safely at concentrations up to 5%, but that manufacturers should consider the nonimmunologic phenomena when using benzyl alcohol in cosmetic formulations designed for infants and children. Additionally, Benzyl Alcohol is considered safe up to 10% for use in hair dyes. The limited body exposure, the duration of use, and the frequency of use are considered in concluding that the nonimmunologic reactions would not be a concern. Because of the wide variety of product types in which benzyl alcohol may be used, it is likely that inhalation may be a route of exposure. The available safety tests are not considered sufficient to support the safety of benzyl alcohol in formulations where inhalation is a route of exposure. Inhalation toxicity data are needed to complete the safety assessment of benzyl alcohol where inhalation can occur. (PMID: 11766131 ).

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
p-Methylolphenol	ChEBI
4-(Hydroxymethyl)phenol	MeSH
4-Methylol phenol	MeSH
Gastrodigenin	MeSH
p-Hydroxybenzyl alcohol	MeSH
4-(Hydroxymethyl)phenol (acd/name 4.0)	HMDB
4-Hydroxybenzenemethanol	HMDB
4-Methylolphenol	HMDB
a-Hydroxy-P-cresol	HMDB
alpha-Hydroxy-P-cresol	HMDB
b4-Hydroxy-enzenemethanol	HMDB
P-(Hydroxymethyl)phenol	HMDB
P-Hydroxy-benzyl alcohol	HMDB
4-Hydroxybenzyl alcohol	ChEBI

Chemical Formula

C₇H₈O₂

Average Molecular Weight

124.1372

Monoisotopic Molecular Weight

124.0524295

IUPAC Name

4-(hydroxymethyl)phenol

Traditional Name

P-hydroxybenzyl alcohol

CAS Registry Number

623-05-2

SMILES

OCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2

InChI Key

BVJSUAQZOZWCKN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyl alcohols

Direct Parent

Benzyl alcohols

Alternative Parents

Substituents

Benzyl alcohol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:67410 )
benzyl alcohols (CHEBI:67410 )
a phenol (4-HYDROXY-BENZYL-ALCOHOL )

Ontology

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: HMDB0011724)

Excreta

Biofluid or Excreta

Feces (PMID: 27275383)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0011724)

Source

Endogenous

Endogenous (HMDB: HMDB0011724)

Plant

Plant (HMDB: HMDB0011724)

Exogenous

Food

Food (HMDB: HMDB0011724)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	124.5 °C	Not Available
Boiling Point	252.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	6700 mg/L @ 20 °C (exp)	The Good Scents Company Information System
LogP	0.25	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	59.8 g/L	ALOGPS
logP	0.53	ALOGPS
logP	0.9	ChemAxon
logS	-0.32	ALOGPS
pKa (Strongest Acidic)	9.48	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.85 m³·mol⁻¹	ChemAxon
Polarizability	12.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	125.64	31661259
DarkChem	[M-H]-	121.409	31661259
DeepCCS	[M+H]+	125.895	30932474
DeepCCS	[M-H]-	122.153	30932474
DeepCCS	[M-2H]-	159.504	30932474
DeepCCS	[M+Na]+	134.759	30932474
AllCCS	[M+H]+	126.3	32859911
AllCCS	[M+H-H2O]+	121.5	32859911
AllCCS	[M+NH4]+	130.8	32859911
AllCCS	[M+Na]+	132.1	32859911
AllCCS	[M-H]-	124.2	32859911
AllCCS	[M+Na-2H]-	126.3	32859911
AllCCS	[M+HCOO]-	128.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxybenzyl alcohol	OCC1=CC=C(O)C=C1	2777.1	Standard polar	33892256
4-Hydroxybenzyl alcohol	OCC1=CC=C(O)C=C1	1383.7	Standard non polar	33892256
4-Hydroxybenzyl alcohol	OCC1=CC=C(O)C=C1	1393.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxybenzyl alcohol,1TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(O)C=C1	1456.3	Semi standard non polar	33892256
4-Hydroxybenzyl alcohol,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CO)C=C1	1422.1	Semi standard non polar	33892256
4-Hydroxybenzyl alcohol,2TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(O[Si](C)(C)C)C=C1	1503.2	Semi standard non polar	33892256
4-Hydroxybenzyl alcohol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(O)C=C1	1696.9	Semi standard non polar	33892256
4-Hydroxybenzyl alcohol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CO)C=C1	1652.5	Semi standard non polar	33892256
4-Hydroxybenzyl alcohol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	1960.0	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-Hydroxybenzyl alcohol EI-B (Non-derivatized)	splash10-05i1-9400000000-f08047b4457dc23151d9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Hydroxybenzyl alcohol EI-B (Non-derivatized)	splash10-0gdi-0970000000-2415f3f14aceb1b2477b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)	splash10-00os-1930000000-4cb3e427ccd00fb05cef	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)	splash10-004j-1930000000-8da8f2d1a4cd6945c0d2	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)	splash10-00os-0930000000-fb426d5a8be1daafc38c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)	splash10-00di-9830000000-37513a80b983842a093d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Hydroxybenzyl alcohol EI-B (Non-derivatized)	splash10-05i1-9400000000-f08047b4457dc23151d9	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Hydroxybenzyl alcohol EI-B (Non-derivatized)	splash10-0gdi-0970000000-2415f3f14aceb1b2477b	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)	splash10-00os-1930000000-4cb3e427ccd00fb05cef	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)	splash10-004j-1930000000-8da8f2d1a4cd6945c0d2	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)	splash10-00os-0930000000-fb426d5a8be1daafc38c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-EI-TOF (Non-derivatized)	splash10-00di-9830000000-37513a80b983842a093d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fv-9700000000-75343ed1558a8215cd86	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxybenzyl alcohol GC-MS (2 TMS) - 70eV, Positive	splash10-0fmi-8930000000-dc7e6a9414fca90c09ff	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxybenzyl alcohol 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 - 4-Hydroxybenzyl alcohol 10V, Positive-QTOF	splash10-056r-0900000000-e86139fcdae517d0dd50	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 20V, Positive-QTOF	splash10-0a4i-1900000000-23d9f02bc9bfae1b0404	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 40V, Positive-QTOF	splash10-0a6r-9500000000-ef57e905020db4322452	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 10V, Negative-QTOF	splash10-00di-1900000000-08d6d0fac3014c21f4e4	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 20V, Negative-QTOF	splash10-00dl-5900000000-a615d3a76cf31c5305cf	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 40V, Negative-QTOF	splash10-0006-9100000000-e8119b2a0a6f66edc346	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 10V, Positive-QTOF	splash10-056r-1900000000-14e2a5a869f98931316e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 20V, Positive-QTOF	splash10-004i-9200000000-3f2037d44894ccf1af87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 40V, Positive-QTOF	splash10-004i-9100000000-5896e65cef551a4d404f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 10V, Negative-QTOF	splash10-006x-9600000000-2e7ed49ef552bb91252d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 20V, Negative-QTOF	splash10-0006-9500000000-39119700dc572f82fda6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenzyl alcohol 40V, Negative-QTOF	splash10-0006-9000000000-ade1ec5c4dc45647bb63	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Saliva

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	Adult (>18 years old)	Both	Normal	25037050	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

4-HYDROXY-BENZYL-ALCOHOL

BiGG ID

Not Available

Wikipedia Link

Gastrodigenin

METLIN ID

Not Available

PubChem Compound

125

PDB ID

Not Available

ChEBI ID

67410

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1107691

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Nair B: Final report on the safety assessment of Benzyl Alcohol, Benzoic Acid, and Sodium Benzoate. Int J Toxicol. 2001;20 Suppl 3:23-50. [PubMed:11766131 ]

Showing metabocard for 4-Hydroxybenzyl alcohol (HMDB0011724)

MOL for HMDB0011724 (4-Hydroxybenzyl alcohol)

3D MOL for HMDB0011724 (4-Hydroxybenzyl alcohol)

3D SDF for HMDB0011724 (4-Hydroxybenzyl alcohol)

3D-SDF for HMDB0011724 (4-Hydroxybenzyl alcohol)

PDB for HMDB0011724 (4-Hydroxybenzyl alcohol)

3D PDB for HMDB0011724 (4-Hydroxybenzyl alcohol)

SMILES for HMDB0011724 (4-Hydroxybenzyl alcohol)

INCHI for HMDB0011724 (4-Hydroxybenzyl alcohol)

Structure for HMDB0011724 (4-Hydroxybenzyl alcohol)

3D Structure for HMDB0011724 (4-Hydroxybenzyl alcohol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra