1-tert-Butyl-3-hydroxyazetidine

HCID 287986

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Basic information

CAS: 13156-04-2
Standard SMILES: CC(C)(C)N1CC(O)C1
InChIKey: SSQMTFZAUDZFTK-UHFFFAOYSA-N
Molecular formula: C7H15NO
Average molar mass: 129.2 g/mol
Monoisotopic mass: 129.1153641

Names & identifiers

Preferred name: 1-tert-Butyl-3-hydroxyazetidine
IUPAC: 1-tert-butylazetidin-3-ol
English name: 1-tert-Butylazetidin-3-ol
Molecular formula: C7H15NO
Molecular weight: 129.2

Names & synonyms

1-TERT-BUTYL-3-HYDROXYAZETIDINERefChem:43673713156-04-21-tert-Butyl-3-azetidinol1-tert-butylazetidin-3-ol1-(tert-Butyl)azetidin-3-ol3-Azetidinol, 1-(1,1-dimethylethyl)-MFCD023232453-Azetidinol, 1-tert-butyl-N-tert-butyl-3-hydroxyazetidineNSC-148268N-tert-Butyl-3-azetidinol

Show more names

N-t-Butyl-3-azetidinolN-T-BUTYL-3-HYDROXYAZETIDINE1-(1,1-Dimethylethyl)azetidin-3-ol1-tert-Butyl-3-azetidinol - [A10909]

NSC148268TTY7WT4ZBUEnamine_0009001-tert-butyl-azetidin-3-olSCHEMBL4827821-(tert.butyl)-3-azetidinol1-(tert.-butyl)-3-azetidinol3-Azetidinol,1-dimethylethyl)-

Database identifiers

CAS: 13156-04-2
PubChem CID: 287986
DTXSID: DTXSID90302060
UNII: TTY7WT4ZBU
EC Number: 603-494-1
Nikkaji: J100.376C

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 23.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 100

Physicochemical properties

Melting point: 45 · 45-46 °C
Boiling point: 169.2 · 169.2±33.0 °C(Predicted)
Density: 1.031 · 1.031±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: solid
pka: 14.41 · 14.41±0.20(Predicted)
color: White
InChI: InChI=1S/C7H15NO/c1-7(2,3)8-4-6(9)5-8/h6,9H,4-5H2,1-3H3
InChIKey: SSQMTFZAUDZFTK-UHFFFAOYSA-N
SMILES: N1(C(C)(C)C)CC(O)C1
CAS DataBase Reference: 13156 · 13156-04-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H317
Precautionary statements: 280 · P280
RIDADR: 1325 · UN1325
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090
REACH Registrations: Active
Limited Quantities: 5 Kg · 5.0 Kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 20-09-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20751

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

ridadr: UN1325
hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302-H317
Limited Quantities: 5.0 Kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Precautionary statements: P280