Basic information
- CAS
2203-80-7- Standard SMILES
C#CCCC(C)C- InChIKey
HKNANEMUCJGPMS-UHFFFAOYSA-N- Molecular formula
- C7H12
- Average molar mass
- 96.17 g/mol
- Monoisotopic mass
- 96.09390038
Names & identifiers
- Preferred name
- 1-Hexyne, 5-methyl-
- IUPAC
- 5-methylhex-1-yne
- English name
- 5-Methyl-1-hexyne
- Molecular formula
- C7H12
- Molecular weight
- 96.17
Names & synonyms
5-Methyl-1-hexyne2203-80-71-Hexyne, 5-methyl-LRO6EA6HK1DTXSID80176499RefChem:433078DTXCID8098990627-853-75-methylhex-1-yneIsoamylacetyleneUNII-LRO6EA6HK1isohept-1-yne
Show more names
5-methyl-hex-1-yne1-hexyne,5-methyl-isopentylacetyleneHC≡CCH2CH2CH(CH3)25-Methyl-1-hexyne>5-Methyl-1-hexyne 97%5-METHYL-1-HEXYNE 99+%(CH3)2CH(CH2)2CequivCH
MFCD000416105-Methyl-1-hexyne, 97%HKNANEMUCJGPMS-UHFFFAOYSA-(CH3)2CH(CH2)2C.$.CHAKOS015841794M0271EN300-787592Q27283151
Database identifiers
- CAS
2203-80-7- PubChem CID
- 137490
- DTXSID
DTXSID80176499- UNII
- LRO6EA6HK1
- EC Number
- 627-853-7
- Nikkaji
- J132.797F
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 71.3
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- -124 °C · -124°C
- Boiling point
- 91 · 91-93°C
- Density
- 0 · 0,732 g/cm3
- refractive index
- 1.4075 · 1.4075
- Flash point
- -4 °C · -4°C
- form
- clear liquid
- color
- Colorless to Almost colorless
- Water Solubility
- Not miscible in water.
- BRN
- 1731845 · 1731845
- Henry's Law Constant
- 2.8 · 2.8×10-4 mol/(m3Pa) at 25℃, Yaws (2003)
- InChI
- 1S/C7H12/c1-4-5-6-7(2)3/h1,7H,5-6H2,2-3H3
- InChIKey
- HKNANEMUCJGPMS-UHFFFAOYSA-N
- SMILES
- CC(C)CCC#C
- CAS DataBase Reference
- 2203 · 2203-80-7(CAS DataBase Reference)
- FDA UNII
- 6 EA6HK1 · LRO6EA6HK1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Danger
- Hazard statements
- 225 · H225
- Precautionary statements
- 210 · P210
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F
- Risk Statements
- 11 · 11-65
- Safety Statements
- 16 · 16-29-33-62-9
- RIDADR
- 3295 · 3295
- WGK Germany
- 3 · 3
- HS Code
- 2901.29 · 2901.29.5000
- HazardClass
- 3 · 3
- PackingGroup
- II
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 · Flam. Liq. 2
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 3295
- hs_code
- 2901.29.5000
- risk_code
- 11-65
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- hazard_code
- F
- safety_code
- 16-29-33-62-9
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H225
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Flam. Liq. 2
- Precautionary statements
- P210
Chemistry & industry
Applications
Uses5-Methyl-1-hexyne is used as pharmaceutical intermediates.
Suppliers37 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
南通萧畅医药贸易有限公司0513-82104991 18862997351 · [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]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [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]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [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]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
启源（广东）医药化工有限公司18026564465 · [email protected]
上海鑫矽新材料有限公司13585834793 · [email protected]
广东翁江化学试剂有限公司0751-2886750 13927877953 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
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]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
大连锐盈科技有限公司0411-86907150 15940963210 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
BTC pharm India+91-8790379245 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
山东天铭生物科技发展有限责任公司400-9019001 400-901-9001
重庆卡兰医药有限公司[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
Related reactions
2 records
Compound notes
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