Basic information
- CAS
4861-58-9- Standard SMILES
CCCCCc1cccs1- InChIKey
NOYVOSGVFSEKPR-UHFFFAOYSA-N- Molecular formula
- C9H14S
- Average molar mass
- 154.27 g/mol
- Monoisotopic mass
- 154.08162162
Names & identifiers
- Preferred name
- 2-Pentylthiophene
- IUPAC
- 2-pentylthiophene
- English name
- 2-n-Pentylthiophene
- Molecular formula
- C9H14S
- Molecular weight
- 154.27
Names & synonyms
2-PENTYLTHIOPHENE4861-58-92-n-PentylthiopheneThiophene, 2-pentyl-2-n-Amylthiophene2-pentyl-thiopheneUNII-L79LOS1ZKML79LOS1ZKMEINECS 225-465-9DTXSID8063628FEMA NO. 43872-PENTYLTHIOPHENE [FHFI]
Show more names
2-N-Penthylphiophene2-amylthiophene2-pentyl-thiophen2-Penthyl thiophene2-Pentylthiophene>1-(2-THIENYL)PENTANE
sec-PentylthiopheneRefChem:889991-Methyl butyl thiopheneDTXCID4040632225-465-9NOYVOSGVFSEKPR-UHFFFAOYSA-N1-MethylbutylthiopheneC9H14S
Database identifiers
- CAS
4861-58-9- PubChem CID
- 20995
- DTXSID
DTXSID8063628- ChEBI
CHEBI:89509- UNII
- L79LOS1ZKM
- EC Number
- 225-465-9
- Nikkaji
- J45.629B
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 28.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 80
Experimental & physicochemical properties
Density0.942-0.949
Solubility
Practically insoluble to insoluble in water; Soluble in hexane and pentane
Soluble (in ethanol)
Boiling Point
96.00 °C. @ 30.00 mm Hg
202-205 °C
Refractive Index1.493-1.501
Physical DescriptionClear colourless liquid; Fruity, fatty aroma with a cranberry note
Kovats Retention Index
1143；1153；1151；1141；1142；1141；1142
1164；1164；1176；1170；1165；1165；1170；1169；1170；1164
1438；1438；1452；1437；1440；1462；1460；1456；1443.4；1455.9
Physicochemical properties
- Melting point
- -49.15 °C · -49.15°C (estimate)
- Boiling point
- 95 · 95-97°C 30mm
- Density
- 0 · 0,944 g/cm3
- refractive index
- 1.4995 · 1.4995
- FEMA
- 4387 · 4387 | 2-PENTYLTHIOPHENE
- FLAVIS Number
- 15.096 · 15.096 | 2-Pentylthiophene
- Flash point
- 75 °C · 75°C
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- clear liquid
- color
- Colorless to Brown
- Odor
- 1 % · at 1.00 % in propylene glycol. fatty chicken coup cranberry roasted hazelnut corn roasted barley fermented meaty bloody
- Odor Type
- fatty
- biological source
- synthetic
- Water Solubility
- Slightly soluble in water.
- JECFA Number
- 2106 · 2106
- BRN
- 107941 · 107941
- Major Application
- flavors and fragrances
- InChI
- 1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
- InChIKey
- NOYVOSGVFSEKPR-UHFFFAOYSA-N
- SMILES
- [s]1c(ccc1)CCCCC
- LogP
- 4.48 · 4.48
- CAS DataBase Reference
- 4861 · 4861-58-9(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 2 · 2-PENTYLTHIOPHENE
- FDA UNII
- 79 LOS1ZKM · L79LOS1ZKM
- EPA Substance Registry System
- 2 · Thiophene, 2-pentyl- (4861-58-9)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
- Hazard Codes
- Xi,Xn
- Risk Statements
- 10 · 10-20/21/22-36/37/38-22
- Safety Statements
- 16 · 16-23-26-36-35-3/9/49-43
- RIDADR
- 1993 · 1993
- WGK Germany
- 3 · WGK 3
- Hazard Note
- Harmful/Irritant
- TSCA
- TSCA listed
- PackingGroup
- III
- HS Code
- 38220090 · 38220090
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 5.3% (77 of 1442) of reports.
Warning
H302 (92.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (89.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (89.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1442 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 77 of 1442 reports by companies.；There are 6 notifications provided by 1365 of 1442 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Thiophene, 2-pentyl-
Regulation (EC) No 1831/2003 (amended)
Thiophene, 2-pentyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (92.1%)；Acute Tox. 4 (89.5%)；Acute Tox. 4 (89.5%)
Regulatory information
Regulatory Information
Chemical: Thiophene, 2-pentyl-
Regulation (EC) No 1831/2003 (amended)
Thiophene, 2-pentyl-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- ridadr
- 1993
- hs_code
- 38220090
- risk_code
- 10-20/21/22-36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Harmful/Irritant
- safety_code
- 16-23-26-36-35-3/9/49-43
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H302+H312+H332
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationThiophene, 2-pentyl-: ACTIVE
Applications
UsesIt is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff. Also used as flavoring agent for food.
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
湖北鑫杰成化工科技有限公司13554075426 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
清宁生物（江苏博泉生物科技有限公司）19352250998 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
江苏豪隆化工有限公司0513-89083520 13328092525 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
郑州德元凯化工有限公司17837139533 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
北京东华力拓科技发展有限公司010-88425576 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
江苏药恒医药科技有限公司13524761129 · [email protected]
湖北兴琰新材料科技有限公司13129948835 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海钰康生物科技有限公司18939844854 · [email protected]
吉良化学21-62165282 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
武汉至精诚医药技术有限公司13871097899
杭州东帆化学有限公司86-0571-85151182
苏州启航生物科技有限公司18662190603;18151111370 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
苏州君叶生物医药科技有限公司0512-0512-53662086-8001 18913766772 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
湖南华腾制药有限公司400-8592883 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
上海兴鲁化工科技有限公司02120970332 · [email protected]
安徽进博香料有限公司15102127101 15556562013 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
上海博熠生物医药科技有限公司021-021-54331997 18321536537 · [email protected]
湖北恒绿源科技有限公司027-88188016 18717196322 · [email protected]
武汉欣扬瑞和化学科技有限公司13720181483 13720181483 · [email protected]
许昌峰飞新材料科技有限公司19713077352; 19713077352 · [email protected]
武汉裕清嘉衡药业有限公司027-83850122 13343472658 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
武汉逸翮科技有限公司1842-7358864 18427358864 · [email protected]
南京熙朗化工产品有限公司18936048580 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
武汉市承天精细化工有限公司18164098996 · [email protected]
武汉克米克生物医药技术有限公司027-13163388153 13163388153 · [email protected]
Additional notes
DefinitionChEBI: 2-Pentylthiophene is a member of thiophenes.
Related reactions
5 records
Compound notes
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