Basic information
- CAS
628-29-5- Standard SMILES
CCCCSC- InChIKey
WCXXISMIJBRDQK-UHFFFAOYSA-N- Molecular formula
- C5H12S
- Average molar mass
- 104.22 g/mol
- Monoisotopic mass
- 104.06597156
Names & identifiers
- Preferred name
- Butyl methyl sulfide
- IUPAC
- 1-methylsulfanylbutane
- English name
- n-Butyl methyl sulfide
- Molecular formula
- C5H12S
- Molecular weight
- 104.21
Names & synonyms
Butyl methyl sulfide628-29-5n-Butyl methyl sulfideButane, 1-(methylthio)-1-methylsulfanylbutaneButyl methyl sulphide1-(Methylthio)butane2-THIAHEXANESulfide, butyl methylMethyl butyl sulfideMFCD00015256Butyl methyl thioether
Show more names
butylmethylsulphide1-(methylthio)-butanbutane,1-(methylthio)-
2N5IMB9XAP.alpha.-(Methylthio)butaneMethyl butyl sulphide1-(Methylsulfanyl)butaneUNII-2N5IMB9XAPbutyl(methyl)sulfaneEINECS 211-034-21-methylsulanylbutane
Database identifiers
- CAS
628-29-5- PubChem CID
- 12339
- DTXSID
DTXSID0060852- ChEBI
CHEBI:229342- UNII
- 2N5IMB9XAP
- EC Number
- 211-034-2
- Nikkaji
- J44.104J
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 19
Experimental & physicochemical properties
Physical DescriptionColorless liquid with an unpleasant odor; [Alfa Aesar MSDS]
Kovats Retention Index
813；811；810.1
815；815；815；810；810；801；803；820
1032.6；1029.3；1051；1043
Physicochemical properties
- Melting point
- -97.85 °C · -97.85°C
- Boiling point
- 122 · 122-123°C
- Density
- 0 · 0,85 g/cm3
- refractive index
- 1.4621 · 1.4621
- FLAVIS Number
- 12.152 · 12.152 | Methyl butyl sulfide
- Flash point
- 20 °C · 20°C
- form
- liquid
- color
- Colorless to Almost colorless
- Odor
- 0.01 % · at 0.01 % in propylene glycol. sulfurous garlic onion vegetable
- Odor Type
- sulfurous
- Odor Threshold
- 0.00018 ppm · 0.00018ppm
- Specific Heat Capacity
- 1.93 J/ · Cp(liquid): 1.93 J/(g·K), at 25℃
- BRN
- 1730959 · 1730959
- Henry's Law Constant
- 3.4 · 3.4×10-3 mol/(m3Pa) at 25℃, Yaws et al. (2003)
- LogP
- 2.506 · 2.506 (est)
- CAS DataBase Reference
- 628 · 628-29-5(CAS DataBase Reference)
- FDA UNII
- 2 N5IMB9XAP · 2N5IMB9XAP
- EPA Substance Registry System
- 1 · Butane, 1-(methylthio)- (628-29-5)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Danger
- Hazard statements
- 225 · H225
- Precautionary statements
- 243 · P243-P261-P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
- Risk Statements
- 11 · 11
- Safety Statements
- 16 · 16-23-33
- RIDADR
- 1993 · 1993
- TSCA
- TSCA listed
- HS Code
- 2930.2 · 2930.20.9050
- HazardClass
- 3 · 3
- PackingGroup
- II
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H315 (88.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (88.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (88.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Cease Manufacture Update: 28-07-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20120
Butane, 1-(methylthio)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Diethyl sulfide.
Hazard Classes and CategoriesFlam. Liq. 2 (100%)；Skin Irrit. 2 (88.9%)；Eye Irrit. 2 (88.9%)；STOT SE 3 (88.9%)
Regulatory information
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Cease Manufacture Update: 28-07-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20120
Butane, 1-(methylthio)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Safety data
- tsca
- TSCA listed
- ridadr
- 1993
- hs_code
- 2930.20.9050
- risk_code
- 11
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- safety_code
- 16-23-33
- hazard_class
- 3
- packing_group
- II
- Hazard statements
- H225
- REACH Registrations
- Inactive
- Precautionary statements
- P243-P261-P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButane, 1-(methylthio)-: ACTIVE
Suppliers40 total
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]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [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]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
陕西麟邦实业有限公司17709134430 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [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
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
成都润泽本土化工有限公司028-88469284 18000562381 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
BOC Sciences[email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
上海臻励生物科技有限公司021-16621358918; 18516310516;16621358918;13045646768 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
Aladdin Scientific[email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
济南光尘医药科技有限公司18563726319 · [email protected]
山东天铭生物科技发展有限责任公司400-9019001 400-901-9001
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
武汉万鉴生物科技有限公司13277087647 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
Related reactions
3 records
Compound notes
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