4-Phenoxybutan-1-amine

HCID 116240CAS 16728-66-8

Substructure search Find similar structures

Basic information

Standard SMILES: NCCCCOc1ccccc1
InChIKey: XUOBVRURUPUPHB-UHFFFAOYSA-N
Molecular formula: C10H15NO
Average molar mass: 165.23 g/mol
Monoisotopic mass: 165.1153641

Names & identifiers

Preferred name: 4-Phenoxybutan-1-amine
IUPAC: 4-phenoxybutan-1-amine
English name: 4-PHENOXYBUTAN-1-AMINE
Molecular formula: C10H15NO
Molecular weight: 165.23

Names & synonyms

4-phenoxybutan-1-amineDTXSID10276178RefChem:526283DTXCID00227518890-714-616728-66-84-phenoxybutylamine1-Butanamine, 4-phenoxy-4-Phenoxy-1-butanamineMFCD00031400NSC78379phenoxybutylamine

Show more names

(4-Phenoxybutyl)amineSCHEMBL2528NCIOpen2_000789SCHEMBL1493157SCHEMBL5256020SCHEMBL7129464SCHEMBL8483805SCHEMBL11523197

Database identifiers

CAS: 16728-66-8
PubChem CID: 116240
DTXSID: DTXSID10276178
EC Number: 890-714-6

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 35.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 12
Formal charge: 0
Complexity: 100

Physicochemical properties

Melting point: 79.5 °C · 79.5 °C(Solv: ethanol (64-17-5))
Boiling point: 146 · 146-148 °C(Press: 17 Torr)
Density: 0.991 · 0.991±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 10.29 · 10.29±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2922290090 · 2922290090

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.