Basic information
- CAS
16215-21-7- Standard SMILES
CCCCOC(=O)CCS- InChIKey
MGFFVSDRCRVHLC-UHFFFAOYSA-N- Molecular formula
- C7H14O2S
- Average molar mass
- 162.25 g/mol
- Monoisotopic mass
- 162.07145069
Names & identifiers
- Preferred name
- Butyl 3-mercaptopropionate
- IUPAC
- butyl 3-sulfanylpropanoate
- English name
- Butyl 3-mercaptopropionate
- Molecular formula
- C7H14O2S
- Molecular weight
- 162.25
Names & synonyms
Butyl 3-mercaptopropionatebutyl 3-mercaptopropanoatePropanoic acid, 3-mercapto-, butyl esterButyl mercaptopropionateDTXSID7044845UNII-XC2PI7HKOEXC2PI7HKOENSC-54830beta-Mercaptopropionic acid, butyl esterPropionic acid, 3-mercapto-, butyl esterEINECS 240-343-5NSC 54830
Show more names
BUTYLMERCAPTOPROPIONATEN-BUTYL 3-MERCAPTOPROPIONATEButyl 3-Mercaptopropionate 98%Butyl 3-mercaptopropionate,98%3-mercapto-propanoicacibutylester3-Mercaptopropanoic acid butyl ester
DTXCID5024845RefChem:122209Propionic acid, 3-mercapto-, butyl ester (8CI)240-343-516215-21-7butyl 3-sulfanylpropanoateBUTYL3-MERCAPTOPROPIONATEButyl- 3-mercaptopropionate
Database identifiers
- CAS
16215-21-7- PubChem CID
- 85335
- DTXSID
DTXSID7044845- ChEMBL
CHEMBL3186821- UNII
- XC2PI7HKOE
- EC Number
- 240-343-5
- Nikkaji
- J286.844J
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 27.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 93.6
Experimental & physicochemical properties
Physical DescriptionLiquid
Physicochemical properties
- Boiling point
- 101 °C12 · 101 °C12 mm Hg(lit.)
- Density
- 0.999 g/mL · 0.999 g/mL at 25 °C(lit.)
- vapor pressure
- 76.5 Pa · 76.5Pa at 25℃
- refractive index
- 20 · n20/D 1.457(lit.)
- Flash point
- 200 °F · 200 °F
- pka
- 9.66 · 9.66±0.10(Predicted)
- Viscosity
- 2.27 mm2/s · 2.27mm2/s
- Water Solubility
- 960 mg/L · 960mg/L at 22℃
- InChI
- InChI=1S/C7H14O2S/c1-2-3-5-9-7(8)4-6-10/h10H,2-6H2,1H3
- InChIKey
- MGFFVSDRCRVHLC-UHFFFAOYSA-N
- SMILES
- C(OCCCC)(=O)CCS
- LogP
- 3.07 at · 3.07 at 20℃
- FDA UNII
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (91.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 487 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 3-mercapto-, butyl ester
Propanoic acid, 3-mercapto-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 3-mercapto-, butyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 23-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/26264
Propanoic acid, 3-mercapto-, butyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (91.8%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3334
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 49,169 lb
Consumer UsesPhotosensitive agent
Industry UsesChain transfer agent
General Manufacturing Information
Plastics Material and Resin Manufacturing
Propanoic acid, 3-mercapto-, butyl ester: ACTIVE
Applications
Uses3MPA can be used as a ligand which can functionalize the quantum dots for the development of high luminescence light emitting diodes. It can also be used as a crosslinking monomeric unit for the preparation of thiol-acrylate based photopolymers.
General DescriptionButyl 3-mercaptopropionate (3MPA) is a monofunctional thiol that can be used as a cross-linker and chain transferring agent for controlling the molecular weight of the polymer. It can be used in the thiolene photopolymerization.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
三门峡奥科化工有限公司0398-3711988 13525866741 · [email protected]
Related reactions
1 records
Compound notes
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