4-(hydroxymethyl)-2-methoxyphenol

• ChemBase ID: 75738
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: O(c1c(ccc(c1)CO)O)C
• Canonical SMILES: COc1cc(CO)ccc1O
• InChI: InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3
• InChIKey: ZENOXNGFMSCLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-2-methoxyphenol
• IUPAC Traditional name: vanillyl alcohol
• Synonyms: Vanillyl alcohol; 4-Hydroxy-3-methoxybenzyl alcohol; 4-HYDROXY-3-METHOXYBENZYL ALCOHOL; 2-Hydroxy-5-(hydroxymethyl)anisole; 4-Hydroxy-3-methoxybenzyl alcohol; Vanillyl alcohol; 4-(Hydroxymethyl)-2-methoxyphenol; 4-羟基-3-甲氧基苄醇; 香草醇; 香草醇; 4-羟基-3-甲氧基苄醇

Database IDs

• CAS Number: 498-00-0
• EC Number: 207-852-4
• MDL Number: MFCD00004659
• Beilstein Number: 1910044
• PubChem SID: 24901864; 24850507; 24879486; 162040656
• PubChem CID: 62348
• FEMA ID: 3737
• Council of Europe Number: 690
• Flavis Number: 2.213

CALCULATED PROPERTIES

• Acid pKa: 9.915136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.74464285
• LogD (pH = 7.4): 0.7433439
• Log P: 0.7446595
• Molar Refractivity: 41.318 cm^3
• Polarizability: 15.9195 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112 °C; 110-117 °C(lit.); 113°C; 113-115°C; 113-115°C
• Organoleptic: anise

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); 98%; 98+%
• Grade: Kosher; purum
• Ignition Residue: ~1%
• Description: Natural occurrence: Beer1
• Linear Formula: HOC6H3(OCH3)CH2OH
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05206613

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 175536

Packaging
50, 250 g in poly bottle

Sigma Aldrich - W373702

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in fiber drum
Application
Possible uses: vanilla, coconut, cream and other dairy nuances, coumarin notes.1
Biochem/physiol Actions
Odor at 1.0%: sweet creamy, phenolic, vanilla and coconut-like with slight brown and coumarinic nuances.1
Taste at 50 ppm: creamy waxy, sweet milky, powdery with an ice cream-like nuance.1