Basic information
- CAS
18794-77-9- Standard SMILES
CCCCCCc1cccs1- InChIKey
QZVHYFUVMQIGGM-UHFFFAOYSA-N- Molecular formula
- C10H16S
- Average molar mass
- 168.3 g/mol
- Monoisotopic mass
- 168.09727151
Overview
2-Hexylthiophene is a heteroarene.
Names & identifiers
- Preferred name
- 2-Hexylthiophene
- IUPAC
- 2-hexylthiophene
- English name
- 2-Hexylthiophene
- Molecular formula
- C10H16S
- Molecular weight
- 168.3
Names & synonyms
2-Hexylthiophene18794-77-9Thiophene, 2-hexyl-2-n-Hexylthiophene2-hexyl-thiopheneEINECS 242-579-4UNII-82479467Q1DTXSID5017212082479467Q12-HEXYLTHIOPHENE [FHFI]FEMA NO. 4137RefChem:87318
Show more names
EA1232-n-HexyLFEMA 4137-Hexylthiophene2-hexyl-thiophentrans-2-Butene-12-Hexylthiophene>
DTXCID4094611242-579-4QZVHYFUVMQIGGM-UHFFFAOYSA-NThiophene, hexyl-HexylthiopheneMFCD00022535SCHEMBL28940CHEBI:168978
Database identifiers
- CAS
18794-77-9- PubChem CID
- 87793
- DTXSID
DTXSID50172120- ChEBI
CHEBI:168978- UNII
- 82479467Q1
- EC Number
- 242-579-4
- Nikkaji
- J47.701J
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 28.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 90.9
Experimental & physicochemical properties
SpringerMaterials PropertiesSurface tension
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.930-0.938 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in most organic solvents; Insoluble in water
Soluble (in ethanol)
Boiling Point
229.00 to 230.00 °C. @ 760.00 mm Hg
229-230 °C
Melting Point41.00 °C. @ 760.00 mm Hg
Refractive Index1.492-1.498
Physical DescriptionColourless to pale yellow liquid; Meat-like aroma
Physicochemical properties
- Melting point
- -39.15 °C · -39.15°C (estimate)
- Boiling point
- 228 · 228-230°C
- Density
- 0.932 g/mL · 0.932 g/mL at 25 °C
- refractive index
- 1.496 · 1.4960
- FEMA
- 4137 · 4137 | 2-HEXYLTHIOPHENE
- FLAVIS Number
- 15.076 · 15.076 | 2-Hexylthiophene
- Flash point
- 107 °C · 107°C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Liquid
- color
- Colorless to light yellow
- Odor
- 0.1 % · at 0.10 % in dipropylene glycol. floral fruity gassy green meaty
- Odor Type
- sulfurous
- Water Solubility
- Soluble in most organic solvents and ethanol Soluble . Insoluble in water.
- λmax
- 234 nm · 234nm(EtOH)(lit.)
- JECFA Number
- 1764 · 1764
- BRN
- 110220 · 110220
- InChI
- 1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3
- InChIKey
- QZVHYFUVMQIGGM-UHFFFAOYSA-N
- SMILES
- CCCCCCc1cccs1
- LogP
- 5.01 · 5.01
- CAS DataBase Reference
- 18794 · 18794-77-9(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 2 · 2-HEXYLTHIOPHENE
- FDA UNII
- 82479467 Q1 · 82479467Q1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H413
- Precautionary statements
- 273 · P273-P301+P312+P330-P305+P351+P338
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36
- Safety Statements
- 26 · 26-37/39
- RIDADR
- 1993 · NA 1993 / PGIII
- WGK Germany
- 3 · 3
- HS Code
- 38220090 · 38220090
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 4Eye Irrit. 2
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (93.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1416 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Thiophene, 2-hexyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Other Safety InformationIMAP assessments - Thiophene, 2-hexyl-: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (93.7%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- NA 1993 / PGIII
- hs_code
- 38220090
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-37/39
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H319-H413
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 4Eye Irrit. 2
- Precautionary statements
- P273-P301+P312+P330-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
OccurrenceReported found in beef, cranberry, mushroom and turkey.
Uses2-n-Hexylthiophene is used as a important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
武汉科美沃化工有限公司+86-2785736489 +8618171418573 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
Syntechem Co.,Ltd[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]
上海柏卡化学技术有限公司400-026-1533/(021) 6478-0600 · [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+86-18930848214 +86-021-56762820 · [email protected]
郑州研德生物科技有限公司0371-63682289 15538176268 · [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
山东西亚化学有限公司13355009207 13355009207 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
武汉科美沃化工有限公司027-85736489 · [email protected]
上海钰康生物科技有限公司15618758386 15618758386 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
越林试剂021-62960152 · [email protected]
深圳睿迅光电材料科技有限公司0755-26718755 13266723223 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
郑州阿尔法化工有限公司0371-53732842 15981811963 · [email protected]
郑州鸿晟医药科技有限公司0371-0371-13526885213 15637198702 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
上海拓目化工有限公司13391076197 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
南京世洲生物科技有限公司025-85563444 18351873721 · [email protected]
Additional notes
DefinitionChEBI: 2-Hexylthiophene is a heteroarene.
Related reactions
15 records
Compound notes
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