Basic information
- CAS
55699-10-0- Standard SMILES
Cc1cc(C(C)(C)C)c(O)c(C)c1CC#N- InChIKey
OUKJZHRCKQJXSU-UHFFFAOYSA-N- Molecular formula
- C14H19NO
- Average molar mass
- 217.31 g/mol
- Monoisotopic mass
- 217.14666423
Names & identifiers
- Preferred name
- 4-tert-Butyl-3-hydroxy-2,6-xylylacetonitrile
- IUPAC
- 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrile
- English name
- 4-tert-Butyl-3-hydroxy-2,6-dimethylphenylacetonitrile
- Molecular formula
- C14H19NO
- Molecular weight
- 217.31
Names & synonyms
4-tert-Butyl-3-hydroxy-2,6-xylylacetonitrileEINECS 259-766-1EC 259-766-1RefChem:526808259-766-155699-10-02-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrileOxymetazoline EP Impurity E2-(4-(tert-Butyl)-3-hydroxy-2,6-dimethylphenyl)acetonitrile4-tert-Butyl-3-hydroxy-2,6-dimethylphenylacetonitrile(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrile[4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]acetonitrile
Show more names
Hydroxymethazoline EP Impurity EOxymetazoline Hydrochloride Impurity EOxymetazoline hydrochloride EP impurity E3,4-TERT-BUTYL-3-HYDROXY-2,6-XYLYLACETONITRILEOxymetazoline Impurity 5（Oxymetazoline EP Impurity E）
Oxymetazoline Hydrochloride Imp. E (EP); Oxymetazoline Imp. E (EP); [4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]acetonitrile; Oxymetazoline Hydrochloride Impurity E; Oxymetazoline Impurity ESCHEMBL11460799DTXSID009710644-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylbenzeneacetonitrile4-TERT-BUTYL-2,6-DIMETHYL-3-HYDROXY PHENYLACETONITRILEMFCD11707218AKOS022506381AS-93744
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 283
Physicochemical properties
- Melting point
- 125 °C · 125 °C(Solv: ethanol (64-17-5))
- Boiling point
- 341.3 · 341.3±37.0 °C(Predicted)
- Density
- 1.018 · 1.018±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly, Heated, Sonicated)
- form
- Solid
- pka
- 11.56 · 11.56±0.28(Predicted)
- color
- White to Pale Yellow
- Major Application
- pharmaceutical small molecule
- InChI
- 1S/C14H19NO/c1-9-8-12(14(3,4)5)13(16)10(2)11(9)6-7-15/h8,16H,6H2,1-5H3
- InChIKey
- OUKJZHRCKQJXSU-UHFFFAOYSA-N
- SMILES
- N#CCc1c(c(c(cc1C)C(C)(C)C)O)C
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 9 · GHS09
- Hazard statements
Safety & regulation
GHS classification
GHS Classification
H411 (99.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 107 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Active Update: 30-07-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/11381
Hazard Classes and CategoriesAquatic Chronic 2 (99.1%)
Safety data
- wgk
- WGK 2
- Symbol(GHS)
- GHS09
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H411
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Chronic 2
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Applications
Uses4-tert-Butyl-3-hydroxy-2,6-dimethylphenylacetonitrile is an impurity of Oxymetazoline (O876470), a vasoconstrictor used as a nasal decongestant.
Upstream & downstream products
Upstream raw materials
Suppliers37 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
Related reactions
11 records
Compound notes
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