Basic information
- CAS
4112-92-9- Standard SMILES
CCCC(=O)Oc1ccccc1OC- InChIKey
ZPWOACJMDUYOJH-UHFFFAOYSA-N- Molecular formula
- C11H14O3
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.0942943
Names & identifiers
- Preferred name
- Guaiacol butyrate
- IUPAC
- (2-methoxyphenyl) butanoate
- English name
- 2-methoxyphenyl butyrate
- Molecular formula
- C11H14O3
- Molecular weight
- 194.23
Names & synonyms
Guaiacol butyrate2-Methoxyphenyl butyrate4112-92-9guaiacyl butyrateButanoic acid, 2-methoxyphenyl esterUNII-48936E6FTM48936E6FTMButyric acid, o-methoxyphenyl esterEINECS 223-899-3FEMA NO. 4607DTXSID30863322PHENOL, O-METHOXY-, BUTYRATE
Show more names
Butanoic acid 2-methoxyphenyl ester
RefChem:144595DTXCID20811958(2-methoxyphenyl) butanoate2-METHOXYPHENYL BUTANOATESCHEMBL1792324SCHEMBL4641966SCHEMBL4641973SCHEMBL31053826
Database identifiers
- CAS
4112-92-9- PubChem CID
- 77756
- DTXSID
DTXSID30863322- UNII
- 48936E6FTM
- EC Number
- 223-899-3
- Nikkaji
- J155.579K
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 179
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.064-1.074
Flavoring AgentsEU Flavoring substances
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point96-97 °C (2 mm Hg)
Refractive Index1.522-1.532
Physical DescriptionClear colourless to light yellow liquid; Fruity nutty aroma
Physicochemical properties
- Boiling point
- 247 · 247.0±13.0 °C(Predicted)
- Density
- 1.055 · 1.055±0.06 g/cm3(Predicted)
- FLAVIS Number
- 9.944 · 09.944 | Guaiacol butyrate
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 2-methoxyphenyl ester: ACTIVE
Applications
Usesflavors and fragrances
Suppliers6 total
山东利腾生物科技有限公司15020019777 18663721413 · [email protected]
BOC Sciences[email protected]
河南奥诗曼生物科技有限公司13761588971 17719817155 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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