Basic information
- Standard SMILES
OCc1ccc(O)cc1- InChIKey
BVJSUAQZOZWCKN-UHFFFAOYSA-N- Molecular formula
- C7H8O2
- Average molar mass
- 124.14 g/mol
- Monoisotopic mass
- 124.0524295
Overview
P-hydroxybenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung. It has a role as a plant metabolite. It is a member of benzyl alcohols and a member of phenols.
Names & identifiers
- Preferred name
- 4-Hydroxybenzyl Alcohol
- IUPAC
- 4-(hydroxymethyl)phenol
- English name
- 4-Hydroxybenzyl alcohol
- Molecular formula
- C7H8O2
- Molecular weight
- 124.14
Names & synonyms
4-hydroxybenzyl alcohol623-05-24-(Hydroxymethyl)phenolp-Hydroxybenzyl alcoholp-Methylolphenol4-Hydroxybenzenemethanol4-MethylolphenolBenzenemethanol, 4-hydroxy-p-(Hydroxymethyl)phenolGastrodigeninalpha-Hydroxy-p-cresolParahydroxybenzyl Alcohol
Show more names
4-hydroxyphenyl Methanolp-HydroxybenzylP-hydroxylbenzyl alcohol4-Hydroxybenzylic Alcohol4-Hydroxybenzyl alcohol, 97% 25GR
DTXSID8073920(4-Hydroxyphenyl)methanol1A3AH1FP1Bhydroxybenzyl alcoholNSC-227926FEMA NO. 3987CHEBI:674104-methylol phenol
Database identifiers
- CAS
623-05-2- PubChem CID
- 125
- DTXSID
DTXSID8073920- ChEMBL
CHEMBL202132- ChEBI
CHEBI:67410- UNII
- 1A3AH1FP1B
- EC Number
- 210-768-0
- Nikkaji
- J6.843H
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 75
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Phenols
LogP
0.25
0.48
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
6700 mg/L @ 20 °C (exp)
slightly soluble in water; soluble in organic solvents
soluble (in ethanol)
Boiling Point252.00 °C. @ 760.00 mm Hg
Melting Point124.5 °C
Vapor Pressure0.000825 [mmHg]
Physical Description
White to cream crystalline powder; [Alfa Aesar MSDS]
Solid
White crystalline powder; slightly fruity-sweet coconut odour
Physicochemical properties
- Melting point
- 114 · 114-122 °C(lit.)
- Boiling point
- 251 · 251-253°C
- Density
- 1.1006 · 1.1006 (rough estimate)
- refractive index
- 1.5035 · 1.5035 (estimate)
- FEMA
- 3987 · 3987 | 4-HYDROXYBENZYL ALCOHOL
- FLAVIS Number
- 2.165 · 02.165 | 4-Hydroxybenzyl alcohol
- Flash point
- 251 · 251-253°C
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 6.7 g/l · 6.7g/l soluble
- pka
- 1 · pK1:9.82 (25°C)
- form
- Crystalline Powder
- color
- Pink to beige
- Odor
- 100 % · at 100.00 %. fruity bitter almond sweet coconut
- Odor Type
- fruity
- biological source
- synthetic
- Water Solubility
- Soluble in water (6.7 mg/ml at 20°C), dioxane (100 mg/ml), 1N NaOH (50 mg/ml), DMSO, and methanol.
- Sensitive
- Light Sensitive/Air Sensitive
- JECFA Number
- 955 · 955
- BRN
- 1858967 · 1858967
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- SKIN CONDITIONING
- InChI
- 1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
- InChIKey
- BVJSUAQZOZWCKN-UHFFFAOYSA-N
- SMILES
- OCc1ccc(O)cc1
- LogP
- 0.21 · 0.21
- CAS DataBase Reference
- 623 · 623-05-2(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 4 · 4-HYDROXYBENZYL ALCOHOL
- EWG's Food Scores
- 5 · 5
- FDA UNII
- 1 A3AH1FP1B · 1A3AH1FP1B
- NIST Chemistry Reference
- 4 · Benzenemethanol, 4-hydroxy-(623-05-2)
- EPA Substance Registry System
- 4 · 4-Hydroxybenzenemethanol (623-05-2)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H412
- Precautionary statements
- 264 · P264-P273-P280-P305+P351+P338-P337+P313-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36-36/37/38
- Safety Statements
- 26 · 26-24/25-36
- WGK Germany
- 3 · 3
- RTECS
- 4796800 · DA4796800
- F
- 8 · 8-9-23
- Hazard Note
- Irritant/Keep Cold/Air Sensitive/Light Sensitive
- HS Code
- 29072900 · 29072900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 3 Eye · Aquatic Chronic 3Eye Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 12.1% (24 of 198) of reports.
Warning
H315 (27.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 198 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzenemethanol, 4-hydroxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 19-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27142
Benzenemethanol, 4-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes other degenerative changes to brain and effects on other enzymes in acute intraperitoneal studies of mice; Human dermal administration causes allergic dermatitis and cutaneous sensitization in 2-day studies; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (27.3%)
Toxicology
Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.
Safety data
- F
- 8-9-23
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- DA4796800
- hs_code
- 29072900
- risk_code
- 36-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant/Keep Cold/Air Sensitive/Light Sensitive
- safety_code
- 26-24/25-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H412
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Chronic 3Eye Irrit. 2
- Precautionary statements
- P264-P273-P280-P305+P351+P338-P337+P313-P501
Chemistry & industry
Pharmacology
Metabolism/Metabolites4-Hydroxybenzyl alcohol is a known human metabolite of 4-Methylphenol.
Uses & manufacturing
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
OccurrenceReportedly found in vanilla, Bourbon (Vanilla plantifolia Andrew
Uses4-Hydroxybenzyl alcohol is also used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.
General Description4-Hydroxybenzyl alcohol (HBA) is a phenolic compound found in Gastrodia elata. It is as an antioxidant and anti-asthmatic agent.
Preparation methods
PreparationPrepared from p-cresol by using the microorganism, Pseudomonas putida.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: P-hydroxybenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung. It has a role as a plant metabolite. It is a member of phenols and a member of benzyl alcohols.
Related reactions
210 records
Linked notes
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