CAS 57802-79-6 4-Butylbenzylamine (HCID 4029871)

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Basic information

CAS: 57802-79-6
Standard SMILES: CCCCc1ccc(CN)cc1
InChIKey: IBVGSPOHLFKLHM-UHFFFAOYSA-N
Molecular formula: C11H17N
Average molar mass: 163.26 g/mol
Monoisotopic mass: 163.13609954

Names & identifiers

Preferred name: 4-Butylbenzylamine
IUPAC: (4-butylphenyl)methanamine
English name: 4-n-Butylbenzylamine
Molecular formula: C11H17N
Molecular weight: 163.26

Names & synonyms

57802-79-64-butylbenzylamineDTXSID20398638RefChem:291210DTXCID10349497(4-butylphenyl)methanamine4-N-BUTYLBENZYLAMINE4-(n-Butyl)benzylamine1-(4-BUTYLPHENYL)METHANAMINEMFCD022588554-Butylbenzenemethanamine(4-butylphenyl)methylamine

Show more names

RMA-313

Benzenemethanamine, 4-butyl-RARECHEM AL BW 0568p-n-Butylbenzylamin4-butyl-benzylamine4-n-Butylbenzylamine,99%4-n-Butylbenzylamine, 98%SCHEMBL3948554-n-Butylbenzylamine, 98+%

Database identifiers

CAS: 57802-79-6
PubChem CID: 4029871
DTXSID: DTXSID20398638
ChEMBL: CHEMBL214938
EC Number: 679-477-8
Nikkaji: J1.916.668F

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 104

Physicochemical properties

Boiling point: 89 · 89-91°C 1mm
Density: 0 · 0,969 g/cm3
Flash point: 89 · 89-91°C/1mm
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: solid
pka: 9.2 · 9.20±0.10(Predicted)
Sensitive: Air Sensitive
InChI: 1S/C11H17N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4,9,12H2,1H3
InChIKey: IBVGSPOHLFKLHM-UHFFFAOYSA-N
SMILES: CCCCc1ccc(CN)cc1
CAS DataBase Reference: 57802 · 57802-79-6(CAS DataBase Reference)
UNSPSC Code: 12352116 · 12352116
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.

Safety data

wgk: WGK 3
ridadr: 2735
hs_code: 2921490090
risk_code: 20/21/22-34
Signal word: Danger
Symbol(GHS): GHS05
safety_code: 26-36/37/39
hazard_class: 8
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H314-H318
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a