3-(1-Ethyl-1-methylpropyl)-5-isoxazolamine

HCID 92402

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 82560-06-3
Standard SMILES: CCC(C)(CC)c1cc(N)on1
InChIKey: DFDAEJDUOXMUQR-UHFFFAOYSA-N
Molecular formula: C9H16N2O
Average molar mass: 168.24 g/mol
Monoisotopic mass: 168.12626313

Names & identifiers

Preferred name: 3-(1-Ethyl-1-methylpropyl)-5-isoxazolamine
IUPAC: 3-(3-methylpentan-3-yl)-1,2-oxazol-5-amine
English name: 3-(1-Ethyl-1-methylpropyl)-5-isoxazolamine
Molecular formula: C9H16N2O
Molecular weight: 168.24

Names & synonyms

82560-06-35-Isoxazolamine, 3-(1-ethyl-1-methylpropyl)-3-(1-Ethyl-1-methylpropyl)-5-isoxazolamineDTXSID5073664EC 401-460-9RefChem:92055DTXCID3048310401-460-93-(3-methylpentan-3-yl)-1,2-oxazol-5-amine3-(3-Methylpentan-3-yl)isoxazol-5-amine3-(3-Methyl-3-pentyl)isoxazol-5-amineSCHEMBL9713142

Show more names

3-(3-methylpent-3-yl)isoxazol-5-ylamine

MFCD02661244SY403939DB-340922NS000085955-amino-3-(1-ethyl-1-methylpropyl)isoxazoleH81655

Database identifiers

CAS: 82560-06-3
PubChem CID: 92402
DTXSID: DTXSID5073664
EC Number: 401-460-9
Nikkaji: J1.584.834K

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 145

Physicochemical properties

form: Solid:crystalline
EWG's Food Scores: 1 · 1-2
EPA Substance Registry System: 5 · 5-Isoxazolamine, 3-(1-ethyl-1-methylpropyl)- (82560-06-3)
Symbol(GHS): 6 · GHS06,GHS05
Signal word: Danger
Hazard statements: 301 · H301-H318-H331-H412
Precautionary statements: 264 · P264-P270-P301+P310-P321-P330-P405-P501-P280-P305+P351+P338-P310-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P273-P501
Hazard Codes: T
Risk Statements: 23 · 23/25-41-52/53
Safety Statements: 22 · 22-26-36/37/39-45-61
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H301: Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P304+P340, P305+P354+P338, P316, P317, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Hazard information

Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/9348

Hazard Classes and Categories · 3 items

Acute Tox. 3 (50%)

Acute toxicity - category 3

Acute Tox. 3 *

Safety data

risk_code: 23/25-41-52/53
Signal word: Danger
Symbol(GHS): GHS06,GHS05
hazard_code: T
safety_code: 22-26-36/37/39-45-61
Hazard statements: H301-H318-H331-H412
REACH Registrations: Inactive
Precautionary statements: P264-P270-P301+P310-P321-P330-P405-P501-P280-P305+P351+P338-P310-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P273-P501