Basic information
- CAS
613-70-7- Standard SMILES
COc1ccccc1OC(C)=O- InChIKey
BHJHPYFAYGAPLS-UHFFFAOYSA-N- Molecular formula
- C9H10O3
- Average molar mass
- 166.17 g/mol
- Monoisotopic mass
- 166.06299418
Overview
Guaicyl acetate is a member of phenols and a benzoate ester.
Names & identifiers
- Preferred name
- Guaiacyl acetate
- IUPAC
- (2-methoxyphenyl) acetate
- English name
- 2-METHOXYPHENYL ACETATE
- Molecular formula
- C9H10O3
- Molecular weight
- 166.17
Names & synonyms
2-Methoxyphenyl acetate613-70-7Guaiacol acetateGuaiacyl acetate1-Acetoxy-2-methoxybenzeneo-AcetoxyanisoleAcetyl guaiacolPhenol, 2-methoxy-, acetateo-Anisyl acetateo-METHOXYPHENYL ACETATEPhenol, 2-methoxy-, 1-acetatePhenol, o-methoxy-, acetate
Show more names
EucolFEMA 3687O-ACETYLGUAIACOL2-GUAIACOL ACETATEGlycerol Impurity 432-methoxy-phenoacetate
FEMA No. 3687NSC 3831K5YN7743HCNSC-3831EINECS 210-350-8AI3-10032GUAIACYL ACETATE [FHFI]DTXSID80862289
Database identifiers
- CAS
613-70-7- PubChem CID
- 61155
- DTXSID
DTXSID80862289- ChEBI
CHEBI:193709- UNII
- K5YN7743HC
- EC Number
- 210-350-8
- Nikkaji
- J31.560E
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 156
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
LogP1.38
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.127-1.134
Flavoring AgentsEU Flavoring substances
Solubility
insoluble to slightly soluble in water
miscible (in ethanol)
Boiling Point
122.00 to 124.00 °C. @ 18.00 mm Hg
240-241 °C
Melting Point31.5 °C
Refractive Index1.507-1.513
Physical Description
Solid
Colourless to pale straw coloured liquid, woody, dry, slightly green odour
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 77.6% (90 of 116) of all reports.
Warning
H315 (22.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 116 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Phenol, 2-methoxy-, acetate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Phenol, 2-methoxy-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Phenol, 2-methoxy-, acetate: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (22.4%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29153900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPhenol, 2-methoxy-, 1-acetate: INACTIVE
Applications
DescriptionGuaiacyl acetate has an odor similar to that of guaiacol. It may be synthesized from guaiacol and excess acetic anhydride in the presence of trace amounts of H2S04.
OccurrenceReported found in cocoa
Preparation methods
PreparationFrom guaiacol and excess acetic anhydride in the presence of trace amounts of H2SO4.
Upstream & downstream products
Downstream products
Related reactions
3 records
Compound notes
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