Basic information
- CAS
4653-08-1- Standard SMILES
O=C(O)CCC(=O)c1cccs1- InChIKey
ULJMYWHLMLRYSO-UHFFFAOYSA-N- Molecular formula
- C8H8O3S
- Average molar mass
- 184.21 g/mol
- Monoisotopic mass
- 184.01941512
Overview
4-oxo-4-(2-thienyl)butyric acid is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 2-thienyl groups at position 4. It has a role as a hapten. It is a member of thiophenes and a 4-oxo monocarboxylic acid. It is functionally related to a butyric acid.
Names & identifiers
- Preferred name
- 3-(2-Thenoyl)propionic acid
- IUPAC
- 4-oxo-4-thiophen-2-ylbutanoic acid
- English name
- 4-Oxo-4-(2-thienyl)butyric acid
- Molecular formula
- C8H8O3S
- Molecular weight
- 184.21
Names & synonyms
3-(2-Thenoyl)propionic acidEINECS 225-089-5DTXSID10196867NSC 9624NSC 31635RefChem:491332DTXCID50119358225-089-54653-08-14-Oxo-4-(2-thienyl)butyric acid4-oxo-4-(thiophen-2-yl)butanoic acid4-oxo-4-(2-thienyl)butanoic acid
Show more names
4-Oxo-4-(thiophen-2-yl)3-(2-Theonyl)Propionic acidγ-Oxo-2-thiophenebutyric acidγ-Oxo-2-thiophenebutanoic acid4-OXO-4-THIEN-2-YLBUTANOIC ACID3-(ALPHA-THENOYL)PROPIONIC ACID
MFCD000225024-oxo-4-thiophen-2-ylbutanoic acid4-oxo-4-(thien-2-yl)butanoic acid4-(2-thiophenyl)-4-oxobutanoic acid3-(2-thenoyl)propanoic acidCHEMBL4463491CHEBI:644343-(.alpha.-Thenoyl)propionic acid
Database identifiers
- CAS
4653-08-1- PubChem CID
- 78385
- DTXSID
DTXSID10196867- ChEMBL
CHEMBL4463491- ChEBI
CHEBI:64434- EC Number
- 225-089-5
- Nikkaji
- J265.529B
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 82.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 191
Physicochemical properties
- Melting point
- 118 · 118-121 °C(lit.)
- Boiling point
- 400.5 · 400.5±25.0 °C(Predicted)
- Density
- 1.334 · 1.334±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 4.44 · 4.44±0.17(Predicted)
- Appearance
- White to off-white Solid
- BRN
- 133870 · 133870
- InChI
- 1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)
- InChIKey
- ULJMYWHLMLRYSO-UHFFFAOYSA-N
- SMILES
- OC(=O)CCC(=O)c1cccs1
- CAS DataBase Reference
- 4653 · 4653-08-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- 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
- TSCA
- Yes
- HazardClass
- IRRITANT
- HS Code
- 29349990 · 29349990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
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 44 reports by companies from 4 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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- Yes
- hs_code
- 29349990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- 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
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers57 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
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Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
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安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
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XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
苏州启航生物科技有限公司18662190603 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
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SUZHOU SENFEIDA CHEMICAL CO.,LTD+86-0512-83500002 +86-15195660023 · [email protected]
山东滨晨化工有限公司15866994906 13837799094 · [email protected]
Additional notes
DefinitionChEBI: A 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 2-thienyl groups at position 4.
Related reactions
20 records
Compound notes
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