Basic information
- Standard SMILES
CC(=O)c1cccs1- InChIKey
WYJOVVXUZNRJQY-UHFFFAOYSA-N- Molecular formula
- C6H6OS
- Average molar mass
- 126.18 g/mol
- Monoisotopic mass
- 126.01393581
Overview
2-Acetylthiophene is an aromatic ketone.
Names & identifiers
- Preferred name
- 2-Acetylthiophene
- IUPAC
- 1-thiophen-2-ylethanone
- English name
- 2-Acetylthiophene
- Molecular formula
- C6H6OS
- Molecular weight
- 126.18
Names & synonyms
2-ACETYLTHIOPHENE88-15-31-(2-Thienyl)ethanoneMethyl 2-thienyl ketone2-Acetothienone2-AcetothiopheneEthanone, 1-(2-thienyl)-Ketone, methyl 2-thienyl2-Thienyl methyl ketone1-(thiophen-2-yl)ethan-1-onealpha-Acetylthiophene5ASO208T20
Show more names
AKOS 919362-Acetylthioph2-ACETYLTHIOLE2-Acetylthiophen1-(2-Thienyl)-1-ethanone2-Acylthiophene
NSC-2345DTXSID2058960RefChem:462874DTXCID8048608201-804-61-thiophen-2-yl-ethanone1-(thiophen-2-yl)ethanone1-thiophen-2-ylethanone
Database identifiers
- CAS
88-15-3- PubChem CID
- 6920
- DTXSID
DTXSID2058960- ChEMBL
CHEMBL401911- ChEBI
CHEBI:179841- UNII
- 5ASO208T20
- EC Number
- 201-804-6
- Nikkaji
- J2.842.079J、J4.289G
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 101
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Thiophenes
SpringerMaterials PropertiesChemical shift
FragrancesFragrance Ingredient (2-Acetylthiophene) -> IFRA transparency List
LogP
1.25
1.27
Flavoring AgentsEU Flavoring substances
Solubility14 mg/mL at 30 °C
Boiling Point213.00 °C. @ 760.00 mm Hg
Melting Point9 °C
Vapor Pressure0.36 [mmHg]
Physical Description
Pale yellow liquid with a slightly sweet odor; [Alfa Aesar MSDS]
Liquid
Physicochemical properties
- Melting point
- 10 · 10-11 °C (lit.)
- Boiling point
- 214 °C · 214 °C (lit.)
- Density
- 1.168 g/mL · 1.168 g/mL at 25 °C (lit.)
- vapor pressure
- 2.7 hPa · 2.7 hPa (50 °C)
- refractive index
- 20 · n20/D 1.565(lit.)
- FLAVIS Number
- 15.04 · 15.040 | 2-Acetylthiophene
- Flash point
- 196 °F · 196 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 14 g/l · 14g/l
- form
- Liquid
- color
- Clear pale yellow to light brown
- Odor
- 100 % · at 100.00 %. sulfurous nutty hazelnut walnut
- Odor Type
- sulfurous
- biological source
- synthetic
- Water Solubility
- Insoluble in water.
- Sensitive
- Light Sensitive
- BRN
- 107910 · 107910
- Major Application
- flavors and fragrances
- InChI
- 1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
- InChIKey
- WYJOVVXUZNRJQY-UHFFFAOYSA-N
- SMILES
- CC(=O)c1cccs1
- LogP
- 1.25 · 1.250
- CAS DataBase Reference
- 88 · 88-15-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 ASO208T20 · 5ASO208T20
- NIST Chemistry Reference
- 1 · Ethanone, 1-(2-thienyl)-(88-15-3)
- EPA Substance Registry System
- 1 · Ethanone, 1-(2-thienyl)- (88-15-3)
- UNSPSC Code
- 12352115 · 12352115
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300+H330-H311
- Precautionary statements
- 260 · P260-P264-P270-P280-P302+P352+P312-P304+P340+P310
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T,Xi,Xn
- Risk Statements
- 25 · 25-23/24/25-20/21/22
- Safety Statements
- 45 · 45-38-36/37/39-28-36
- RIDADR
- 2810 · UN 2810 6.1/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 6300000 · OB6300000
- F
- 13 · 13
- Autoignition Temperature
- 265 °C · 265 °C DIN 51794
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- II
- HS Code
- 29349990 · 29349990
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 2 InhalationAcute · Acute Tox. 2 InhalationAcute Tox. 2 OralAcute Tox. 3 Dermal
- Toxicity
- 50 orally · LD50 orally in Rabbit: 25 - 200 mg/kg LD50 dermal Rat 370 mg/kg
- Limited Quantities
- 100 ml · 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (87.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1479 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Ethanone, 1-(2-thienyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Ethanone, 1-(2-thienyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) = 40 mg/kg; [RTECS] May cause irritation; Toxic by ingestion, inhalation, and skin absorption; [Alfa Aesar MSDS] See Thiophene.
Hazard Classes and CategoriesAcute Tox. 4 (87.6%)
Toxicology
Toxicity DataLC50 (rat) = 730 mg/m3/4hr
Safety data
- F
- 13
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- OB6300000
- ridadr
- UN 2810 6.1/PG 2
- hs_code
- 29349990
- Toxicity
- LD50 orally in Rabbit: 25 - 200 mg/kg LD50 dermal Rat 370 mg/kg
- risk_code
- 25-23/24/25-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T,Xi,Xn
- hazard_note
- Irritant
- safety_code
- 45-38-36/37/39-28-36
- hazard_class
- 6.1
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- II
- Hazard statements
- H300+H330-H311
- Limited Quantities
- 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Acute Tox. 2 InhalationAcute Tox. 2 OralAcute Tox. 3 Dermal
- Autoignition Temperature
- 265 °C DIN 51794
- Precautionary statements
- P260-P264-P270-P280-P302+P352+P312-P304+P340+P310
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationEthanone, 1-(2-thienyl)-: ACTIVE
Applications
Description2-Acetylthiophene occurs naturally in kohlrabi. It has a sulfurous nutty hazelnut odor. It can be used as a food additive. It is also used as an intermediate to produce drugs, such as Tiamonium Iodide, Suprofan, Stepronin, Tenonitrozole, Namirotene, etc.
Uses2-Acetylthiophene(2AT) is used as an intermediate in the manufacturing of drugs like Tiamonium Iodide, Suprofan, Stepronin, Tenonitrozole, Namirotene, etc. 2AT is used as an important precursor to thiophene-2-acetic acid (T2AA) or its acid chloride (Cl) and thiophene-2-carboxylic acid (T2CA) (Cl). It is important that the process used to synthesize 2AT yields the lowest amount of 3- acetylthiophene isomer.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
太原市瑞和丰科贸有限公司+86 351 7031519 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
石家庄利达化学品有限公司+86 (311) 8573-7996 · [email protected]
天津万象恒远科技有限公司15722085254 · [email protected]
吉良化学21-62165282 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
上海盛雄生物科技发展有限公司86-021-64960112 13774219177 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
杭州东帆化学有限公司86-0571-85151182
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
苏州施亚生物科技有限公司86(512)5235 8471 17715136450 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
上海特伯化学科技有限公司+86-21-60341587 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
上海贤鼎生物科技有限公司4009209199 · [email protected]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
越林试剂021-62960152 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
Additional notes
DefinitionChEBI: 2-Acetylthiophene is an aromatic ketone.
Related reactions
113 records
Linked notes
Loading…