Butyrylcholine iodide

HCID 17232CAS 2494-56-6

Substructure search Find similar structures

Basic information

Standard SMILES: CCCC(=O)OCC[N+](C)(C)C.[I-]
InChIKey: GALNBQVDMJRFGJ-UHFFFAOYSA-M
Molecular formula: C9H20INO2
Average molar mass: 301.17 g/mol
Monoisotopic mass: 301.05387688

Names & identifiers

Preferred name: Butyrylcholine iodide
IUPAC: 2-butanoyloxyethyl(trimethyl)azanium iodide
English name: BUTYRYLCHOLINE IODIDE
Molecular formula: C9H20INO2
Molecular weight: 301.17

Names & synonyms

Butyrylcholine iodide2494-56-6Butyrocholine iodide2-Butyryloxyethyltrimethylammonium iodideEthanaminium, N,N,N-trimethyl-2-(1-oxobutoxy)-, iodide (1:1)Ethanaminium, n,n,n-trimethyl-2-(1-oxobutoxy)-, iodideKX2MFG93T5AMMONIUM, (2-BUTYRYLOXYETHYL)TRIMETHYL-, IODIDENSC-97539DTXSID60883856RefChem:571897DTXCID801023340

Show more names

.Butyrylcholine iodineButyrylcholine Iodide >Butyrylcholine Iodide, ≥ 99.0%(2-butyryloxyethyl)trimethyl-ammoniuiodide2-butanoyloxyethyl(trimethyl)azanium,iodide(2-hydroxyethyl)trimethylammonium iodide butyrate

219-666-0n-butyrylcholine iodideCholine, iodide, butyrate2-butanoyloxyethyl(trimethyl)azanium;iodideCholine, butyrateMFCD00038730CHEMBL147380Butyrylcholineiodide

Database identifiers

CAS: 2494-56-6
PubChem CID: 17232
DTXSID: DTXSID60883856
ChEMBL: CHEMBL147380
UNII: KX2MFG93T5
EC Number: 219-666-0

Properties

Computed structural properties

Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 13
Formal charge: 0
Complexity: 138

Physicochemical properties

Melting point: 85 · 85-89 °C
storage temp.: 2 · 2-8°C
solubility: 1 g/10 · methanol: 1g/10 mL, clear, colorless
form: powder to crystal
color: White to Orange to Green
Water Solubility: almost transparency
BRN: 3917649 · 3917649
InChI: 1S/C9H20NO2.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
InChIKey: GALNBQVDMJRFGJ-UHFFFAOYSA-M
SMILES: [I-].CCCC(=O)OCC[N+](C)(C)C
CAS DataBase Reference: 2494 · 2494-56-6(CAS DataBase Reference)
FDA UNII: 2 MFG93T5 · KX2MFG93T5
EPA Substance Registry System: -2 · Ethanaminium, N,N,N-trimethyl-2-(1-oxobutoxy)-, iodide (2494-56-6)
UNSPSC Code: 12352204 · 12352204
NACRES: 83 · NA.83
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 475000 · BP0475000
F: 3 · 3-8-10-23
TSCA: TSCA listed
HS Code: 2923.9 · 2923.90.0100
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 40 reports by companies from 3 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

F: 3-8-10-23
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: BP0475000
hs_code: 2923.90.0100
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationEthanaminium, N,N,N-trimethyl-2-(1-oxobutoxy)-, iodide (1:1): ACTIVE

Applications

UsesButyrylcholine Iodide is used in preparation of PEDOT:PSS materials for quantum dot light-emitting diodes.

Suppliers42 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

北京诺德恒信化工技术有限公司010-84929330 13811281791 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

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