Basic information
- CAS
4912-58-7- Standard SMILES
CCOc1cc(CO)ccc1O- InChIKey
ULCZGZGLABEWDG-UHFFFAOYSA-N- Molecular formula
- C9H12O3
- Average molar mass
- 168.19 g/mol
- Monoisotopic mass
- 168.07864424
Names & identifiers
- Preferred name
- Ethyl vanillyl alcohol
- IUPAC
- 2-ethoxy-4-(hydroxymethyl)phenol
- English name
- 3-ETHOXY-4-HYDROXYBENZYL ALCOHOL
- Molecular formula
- C9H12O3
- Molecular weight
- 168.19
Names & synonyms
2-Ethoxy-4-(hydroxymethyl)phenol3-Ethoxy-4-hydroxybenzyl alcohol4912-58-7Benzenemethanol, 3-ethoxy-4-hydroxy-Ethyl vanillyl alcoholWF0E3SL79LFEMA NO. 4893DTXSID50344547RefChem:596437DTXCID10295622674-192-5MFCD00060359
Show more names
RARECHEM AL BD 0103
UNII-WF0E3SL79LSCHEMBL586875SCHEMBL314128133-ethoxy-4-hydroxybenzenemethanol2-Ethoxy-4-(hydroxymethyl)phenol #STK512667AKOS000249531FE71062
Database identifiers
- CAS
4912-58-7- PubChem CID
- 597767
- DTXSID
DTXSID50344547- UNII
- WF0E3SL79L
- EC Number
- 674-192-5
- Nikkaji
- J2.414.777K
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 127
Experimental & physicochemical properties
Solubility
Soluble
Soluble (in ethanol)
Physical DescriptionOff white solid / Vanilla aroma
Physicochemical properties
- Melting point
- 73 · 73-75°C
- Boiling point
- 219.85 · 219.85-220℃ at 101.8-102.1kPa
- Density
- 1.31 at · 1.31 at 20℃
- vapor pressure
- 0.003 Pa · 0.003Pa at 25℃
- form
- Solid:particulate/powder
- pka
- 9.88 · 9.88±0.18(Predicted)
- JECFA Number
- 2271 · 2271
- Dissociation constant
- 10.1 at · 10.1 at 25℃
- FDA UNII
- 0 E3SL79L · WF0E3SL79L
- EPA Substance Registry System
- 3 · Benzenemethanol, 3-ethoxy-4-hydroxy- (4912-58-7)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
- TSCA
- TSCA listed
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (33.3%): 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzenemethanol, 3-ethoxy-4-hydroxy-
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 06-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27244
Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzenemethanol, 3-ethoxy-4-hydroxy-: ACTIVE
Suppliers8 total
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
禹州焓碳医药科技有限公司19963477321; 19963477321 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
4 records
Compound notes
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