Basic information
- CAS
1866-16-6- Standard SMILES
CCCC(=O)SCC[N+](C)(C)C.[I-]- InChIKey
WEQAAFZDJROSBF-UHFFFAOYSA-M- Molecular formula
- C9H20INOS
- Average molar mass
- 317.23 g/mol
- Monoisotopic mass
- 317.03103326
Names & identifiers
- Preferred name
- Butyrylthiocholine iodide
- IUPAC
- 2-butanoylsulfanylethyl(trimethyl)azanium iodide
- English name
- S-Butyrylthiocholine Iodide
- Molecular formula
- C9H20INOS
- Molecular weight
- 317.23
Names & synonyms
1866-16-6Butyrylthiocholine iodide(2-Mercaptoethyl)trimethylammonium iodide butyrateEthanaminium, N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, iodide (1:1)EINECS 217-475-7NSC 91564Ammonium, (2-mercaptoethyl)trimethyl-, iodide, butyrateDTXSID10883765Ethanaminium, N,N,N-trimethyl-2-((1-oxobutyl)thio)-, iodide (1:1)RefChem:122384DTXCID401023255Ammonium, (2-mercaptoethyl)trimethyl-, iodide, butyrate (8CI)
Show more names
thiochoLS-ButyryLine iodideS-Iodinated ThiocholineN-BUTYRYLTHIOCHOLINE IODIDEButyrylthiocholine Iodide >S-Butyrylthiocholine iodide,98%
s-Butyrylthiocholine iodide2-(butyrylthio)-n,n,n-trimethylethanaminium iodides-n-Butyrylthiocholine iodide2-(Butyrylthio)-N,N,N-trimethylethan-1-aminium iodideMFCD00011845Ammonium, iodide, butyrate2-butanoylsulfanylethyl(trimethyl)azanium;iodideEthanaminium, N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, iodide
Database identifiers
- CAS
1866-16-6- PubChem CID
- 74630
- DTXSID
DTXSID10883765- ChEMBL
CHEMBL148530- UNII
- VJU3Y8N7ZA
- EC Number
- 217-475-7
Properties
Computed structural properties
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 140
Physicochemical properties
- Melting point
- 171 · 171-174 °C(lit.)
- Density
- 1.3969 · 1.3969 (estimate)
- storage temp.
- -20 °C · -20°C
- form
- Crystals or Crystalline Powder
- color
- White
- Water Solubility
- almost transparency
- Sensitive
- Air & Moisture Sensitive & Hygroscopic
- BRN
- 3729509 · 3729509
- InChI
- InChI=1S/C9H20NOS.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
- InChIKey
- WEQAAFZDJROSBF-UHFFFAOYSA-M
- SMILES
- C(CSC(=O)CCC)[N+](C)(C)C.[I-]
- CAS DataBase Reference
- 1866 · 1866-16-6(CAS DataBase Reference)
- EPA Substance Registry System
- -2 · Ethanaminium, N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, iodide (1866-16-6)
- Absorption
- 0.2 at · ≤0.20 at 405nm (Free mercaptan1 cm)
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- 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
- F
- 1 · 1-8-10-13
- TSCA
- TSCA listed
- HS Code
- 29309090 · 29309090
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
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 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationEthanaminium, N,N,N-trimethyl-2-(1-oxobutyl)thio-, iodide: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 1-8-10-13
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29309090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationEthanaminium, N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, iodide (1:1): ACTIVE
Applications
UsesA chromogenic substrate for cholinesterases.
UsesS-Butyrylthiocholine Iodide is a chromogenic substrate for AChE(cholinesterases) and BChE(cholinesterases). Cleavage is measured colorimetrically at 405 nm.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
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Related reactions
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Compound notes
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