Basic information
- CAS
94-86-0- Standard SMILES
CC=Cc1ccc(OCC)c(O)c1- InChIKey
RADIRXJQODWKGQ-UHFFFAOYSA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Names & identifiers
- Preferred name
- 2-Ethoxy-5-prop-1-enylphenol
- IUPAC
- 2-ethoxy-5-prop-1-enylphenol
- English name
- PROPENYL GUAETHOL
- Molecular formula
- C11H14O2
- Molecular weight
- 178.23
Names & synonyms
2-Ethoxy-5-prop-1-enylphenolPhenol, 2-ethoxy-5-(1-propen-1-yl)-RefChem:4716202-ethoxy-5-prop-1-enyl-phenolSCHEMBL111431CHEMBL3561617SCHEMBL29403643RADIRXJQODWKGQ-UHFFFAOYSA-NAKOS025243995DB-057538NS00012364NS00078800
Show more names
VANITROPEFEMA 2922VANIBON6-ETHOXY-M-ANOLPhenol, 2-ethoxy-5-(1-propenyl)-1-ethoxy-2-hydroxy-4-propenylbenzeneRich vanillinisosafroeugenolVanillin acetal
Q27281625
Database identifiers
- CAS
94-86-0- PubChem CID
- 60982
- DTXSID
DTXSID2047727- ChEMBL
CHEMBL3561617- EC Number
- 202-370-0
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 165
Physicochemical properties
- Melting point
- 86 · 86-88 °C(lit.)
- Boiling point
- 116 °C/2mmHg · 116°C/2mmHg(lit.)
- Density
- 1.0196 · 1.0196 (rough estimate)
- refractive index
- 1.567 · 1.5670 (estimate)
- FEMA
- 2922 · 2922 | PROPENYLGUAETHOL
- FLAVIS Number
- 4.002 · 04.002 | 6-Ethoxyprop-3-enylphenol
- storage temp.
- 2 · 2-8°C
- Water Solubility
- Insoluble in water
- solubility
- 10 % · 10% soluble in alcohol, 4 % soluble in Propylene glycol, 4 % soluble in Polysorbate 80, 20% soluble in Benzylalcohol, soluble in most perfume and flavor oils.
- form
- powder to crystal
- pka
- 10.02 · 10.02±0.10(Predicted)
- color
- White to Almost white
- Odor
- 10 % · at 10.00 % in dipropylene glycol. sweet vanilla woody tobacco spicy phenolic powdery
- Odor Type
- vanilla
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 88.8% (326 of 367) of all reports.
Warning
H315 (11.2%): 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 367 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (11.2%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- SL3850000
- hs_code
- 2909500090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhenol, 2-ethoxy-5-(1-propen-1-yl)-: ACTIVE
Applications
Usestrans-2-Ethoxy-5-(1-propenyl)phenol was used in the synthesis of 2S-((E)-2-ethoxy-5-propenyl-phenoxy)-1-(3,4,5-trimethoxy-phenyl)-propane-1-one.
UsesArtificial vanilla flavoring, flavor enhancer.
Preparation methods
PreparationBy alkaline hydrolysis of 1-ethoxy-2-methoxy-4-propenyl benzene in ethanol or methanol solution at 150 to 190°C under pressure; or in ethylene glycol solution at the same temperature under atmospheric pressure; by saponification and contemporary transposition of the double bond starting from 1-ethoxy-2-methoxy-4-allyl benzene.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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