3,5-Dimethyl-4-(hydroxymethyl)isoxazole

HCID 289575CAS 19788-36-4

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1noc(C)c1CO
InChIKey: JISPGFYJPXGNBY-UHFFFAOYSA-N
Molecular formula: C6H9NO2
Average molar mass: 127.14 g/mol
Monoisotopic mass: 127.06332853

Names & identifiers

Preferred name: 3,5-Dimethyl-4-(hydroxymethyl)isoxazole
IUPAC: (3,5-dimethyl-1,2-oxazol-4-yl)methanol
English name: (3,5-Dimethyl-4-isoxazolyl)methanol
Molecular formula: C6H9NO2
Molecular weight: 127.14

Names & synonyms

3,5-Dimethyl-4-(hydroxymethyl)isoxazoleRefChem:486982675-576-519788-36-4(3,5-Dimethyl-4-isoxazolyl)methanol(3,5-dimethylisoxazol-4-yl)methanol(3,5-dimethyl-1,2-oxazol-4-yl)methanol4-Isoxazolemethanol, 3,5-dimethyl-MFCD004642263,5-dimethyl-4-hydroxymethylisoxazole(3,5-Dimethyl-isoxazol-4-yl)-methanol3,5-dimethyl-4-hydroxymethyl-isoxazole

Show more names

BUTTPARK 97\06-59RARECHEM AL BD 05163,5-Dimethylisoxazole-4-methanol4-hydroxymethyl-3,5-dimethylisoxazole

(3,5-dimethylisoxazol-4-yl)methan-1-ol(dimethyl-1,2-oxazol-4-yl)methanol3,5-Dimethyl-4-isoxazolemethanolNSC151752A1EHPSCHEMBL96070SCHEMBL96071AKOS PAO-1564

Database identifiers

CAS: 19788-36-4
PubChem CID: 289575
DTXSID: DTXSID80302519
EC Number: 675-576-5
Nikkaji: J45.081B

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 97.1

Physicochemical properties

Melting point: 76 °C · 76 °C
Boiling point: 96 · 96-97
Density: 1.137 · 1.137±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
form: solid
pka: 13.65 · 13.65±0.10(Predicted)
color: Off White
Sensitive: Light Sensitive
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-24/25
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2934999090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-24/25
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313