Basic information
- CAS
86604-78-6- Standard SMILES
COc1c(C)cnc(CO)c1C- InChIKey
PSEPRWKZZJWRCB-UHFFFAOYSA-N- Molecular formula
- C9H13NO2
- Average molar mass
- 167.2 g/mol
- Monoisotopic mass
- 167.09462866
Names & identifiers
- Preferred name
- 3,5-Dimethyl-2-hydroxymethyl-4-methoxy-pyridine
- IUPAC
- (4-methoxy-3,5-dimethyl-2-pyridinyl)methanol
- English name
- 3,5-Dimethyl-4-methoxy-2-pyridinemethanol
- Molecular formula
- C9H13NO2
- Molecular weight
- 167.21
Names & synonyms
86604-78-64-Methoxy-3,5-dimethyl-2-pyridinemethanol2-pyridinemethanol, 4-methoxy-3,5-dimethyl-4-Methoxy-3,5-dimethylpyridine-2-methanolGGY8VS6G2DEINECS 289-258-5PYRMETHYLALCOHOLPYRMETHYL ALCOHOLDTXSID60235694EC 289-258-53,5-Dimethyl-2-hydroxymethyl-4-methoxy-pyridineRefChem:486965
Show more names
2-HYDROXYMETHYL-3,5-DIMETHYL-4-METHOXY PYRIDINE-2-pyridinemethanoL4-Methoxy-3,5-dimethyLEsomeprazole Impurity 105Esomeprazole Impurities529Omeprazole hydroxy compoundOmeprazole Hydroxy Impurity
DTXCID90158185289-258-5(4-methoxy-3,5-dimethylpyridin-2-yl)methanol3,5-Dimethyl-4-methoxy-2-pyridinemethanol3,5-Dimethyl-2-hydroxymethyl-4-methoxypyridineMFCD01076195HMS1442E15CCG-56010
Database identifiers
- CAS
86604-78-6- PubChem CID
- 737823
- DTXSID
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 140
Physicochemical properties
- Melting point
- 56.5 · 56.5-60.5 °C(lit.)
- Boiling point
- 115 · 115-135 °C(Press: 0.01 Torr)
- Density
- 1.092 · 1.092±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly)
- form
- Solid
- pka
- 13.27 · 13.27±0.10(Predicted)
- color
- Off-White
- InChI
- InChI=1S/C9H13NO2/c1-6-4-10-8(5-11)7(2)9(6)12-3/h4,11H,5H2,1-3H3
- InChIKey
- PSEPRWKZZJWRCB-UHFFFAOYSA-N
- SMILES
- C1(CO)=NC=C(C)C(OC)=C1C
- CAS DataBase Reference
- 86604 · 86604-78-6(CAS DataBase Reference)
- FDA UNII
- 8 VS6G2D · GGY8VS6G2D
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (93.8%): 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 64 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 21-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20849
Hazard Classes and CategoriesSkin Irrit. 2 (93.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29333990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
Chemistry & industry
Applications
Uses(4-Methoxy-3,5-dimethylpyridin-2-yl)methanol can be used as wear-resistant rubber.
General Description4-Methoxy-3,5-dimethyl-2-pyridinemethanol is a pyridine derivative.
Upstream & downstream products
Upstream raw materials
Related reactions
29 records
Compound notes
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