Basic information
- CAS
111-31-9- Standard SMILES
CCCCCCS- InChIKey
PMBXCGGQNSVESQ-UHFFFAOYSA-N- Molecular formula
- C6H14S
- Average molar mass
- 118.24 g/mol
- Monoisotopic mass
- 118.08162162
Names & identifiers
- Preferred name
- 1-Hexanethiol
- IUPAC
- hexane-1-thiol
- English name
- 1-Hexanethiol
- Molecular formula
- C6H14S
- Molecular weight
- 118.24
Names & synonyms
1-HEXANETHIOLHexane-1-thiolHexyl mercaptanHexanethioln-Hexanethioln-HexylmercaptanUSAF EK-4628Mercaptan C6DTXSID0051574EINECS 203-857-0UNII-1KH2129A0QBRN 1731295
Show more names
hexylthiolusafek-4628n-Hexylthiol1-hexylthiol
1KH2129A0Q1-HEXANETHIOL [FHFI]DTXCID4030126FEMA NO. 3842FEMA 38424-01-00-01705 (Beilstein Handbook Reference)1hexanethiol1Mercaptohexane
Database identifiers
- CAS
111-31-9- PubChem CID
- 8106
- DTXSID
DTXSID0051574- ChEMBL
CHEMBL153339- ChEBI
CHEBI:169314- UNII
- 1KH2129A0Q
- EC Number
- 203-857-0
- Nikkaji
- J43.519H
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 27
Physicochemical properties
- Melting point
- -81 · -81--80 °C (lit.)
- Boiling point
- 150 · 150-154 °C (lit.)
- Density
- 0.832 g/mL · 0.832 g/mL at 25 °C
- refractive index
- 20 · n20/D 1.4482(lit.)
- FEMA
- 3842 · 3842 | 1-HEXANETHIOL
- FLAVIS Number
- 12.132 · 12.132 | Hexane-1-thiol
- Flash point
- 69 °F · 69 °F
- storage temp.
- Flammables area
- pka
- 10.55 · 10.55±0.10(Predicted)
- form
- Liquid
- Specific Gravity
- 0.842 · 0.842 (20/4℃)
- color
- Clear colorless to yellow
- Odor
- 0.1 % · at 0.10 % in propylene glycol. burnt fat sulfury meaty fatty garlic roasted burnt
- Odor Type
- burnt
- Odor Threshold
- 0.000015 ppm · 0.000015ppm
- Water Solubility
- insoluble
- Sensitive
- Air Sensitive
- JECFA Number
- 518 · 518
- BRN
- 1731295 · 1731295
- Henry's Law Constant
- 5.2 · 5.2×10-4 mol/(m3Pa) at 25℃, Plyasunova et al. (2004)
- Dielectric constant
- 4.44 · 4.4400000000000004
- Exposure limits
- 0.5 ppm · NIOSH: Ceiling 0.5 ppm(2.7 mg/m3)
- InChI
- 1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
- InChIKey
- PMBXCGGQNSVESQ-UHFFFAOYSA-N
- SMILES
- CCCCCCS
- LogP
- 3.37 · 3.37
- CAS DataBase Reference
- 111 · 111-31-9(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 1 · 1-HEXANETHIOL
- EWG's Food Scores
- 2 · 2
- FDA UNII
- 1 KH2129A0Q · 1KH2129A0Q
- NIST Chemistry Reference
- 1 · 1-Hexanethiol(111-31-9)
- EPA Substance Registry System
- 1 · 1-Hexanethiol (111-31-9)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 2 · GHS02,GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 331 · H331-H302-H370-H413-H225
- Precautionary statements
- 501 · P501-P273-P270-P240-P260-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P308+P311-P303+P361+P353-P301+P312+P330-P304+P340+P311-P403+P233-P403+P235-P405
- Hazard Codes
- Xn
- Risk Statements
- 10 · 10-20/22
- Safety Statements
- 23 · 23-24/25-16
- RIDADR
- 1228 · UN 1228 3/PG 2
- OEL
- 0.5 ppm · Ceiling: 0.5 ppm (2.7 mg/m3) [15-minute]
- WGK Germany
- 3 · 3
- RTECS
- 4550000 · MO4550000
- F
- 13 · 13
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29309090 · 29309090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 OralFlam · Acute Tox. 4 OralFlam. Liq. 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
Safety data
- F
- 13
- OEL
- Ceiling: 0.5 ppm (2.7 mg/m3) [15-minute]
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MO4550000
- ridadr
- UN 1228 3/PG 2
- hs_code
- 29309090
- risk_code
- 10-20/22
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06,GHS08
- hazard_code
- Xn
- safety_code
- 23-24/25-16
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H331-H302-H370-H413-H225
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 OralFlam. Liq. 3
- Precautionary statements
- P501-P273-P270-P240-P260-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P308+P311-P303+P361+P353-P301+P312+P330-P304+P340+P311-P403+P233-P403+P235-P405
Chemistry & industry
Applications
OccurrenceReported found in cooked chicken, beef and pork
Uses1-Hexanethiol can be mixed with 4-mercaptophenol to functionalize gold nanoparticles (AuNPs) for use as chemi-resistive sensors. It can also form a protective coating against oxidative reactions and contaminating layers on copper surfaces. It can also be used as a thiol based ligand which finds potential application as a semiconducting material in thin film solar cells.It is used to tune the electrical characteristics in networked carbon nanotube field-effect transistors. It is also used as a monolayer on copper surfaces to retard surface oxidation during exposure to the environment which can then be desorbed effectively with an annealing step in inert N2 to provide a clean Cu surface.
UsesIntermediate, synthetic rubber processing. See thiol.
General DescriptionColorless liquid with an unpleasant odor. Mp: -81°C; bp: 152-153°C. Density 0.838 g cm-3 (at 25°C).
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 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]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
山东旭晨化工科技有限公司0533-15715337262 15715337262 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
湖北成丰化工有限公司13125175253 · [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]
杭州品高化工有限公司0571-87658025 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [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]
武汉卡诺斯科技有限公司027-83238443 15327105076 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
石家庄利达化学品有限公司+86 (311) 8573-7996 · [email protected]
山东洛克化工有限公司17653113209 13065062079 · [email protected]
武汉市皇臻生物化工有限公司13795480948 · [email protected]
上海毕楷科技有限公司18516304666
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]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [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]
南京诺利斯医药科技有限公司13901585132 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海倍卓生物科技有限公司021-61119791,13386096464 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
康迪斯化工（湖北）有限公司13125172151 · [email protected]
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
成都润泽本土化工有限公司13096311329 028-88469284 616445927 · [email protected]
池州凯隆进出口贸易有限公司[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]
康迪斯化工(湖北)有限公司13343438265 · [email protected]
Additional notes
DefinitionChEBI: 1-Hexanethiol is an alkanethiol.
Related reactions
49 records
Compound notes
Loading…