Basic information
- Standard SMILES
C#CC(=C)C- InChIKey
BOFLDKIFLIFLJA-UHFFFAOYSA-N- Molecular formula
- C5H6
- Average molar mass
- 66.1 g/mol
- Monoisotopic mass
- 66.04695019
Overview
isopropenylacetylene has been reported in Chrysanthemum morifolium with data available.
Names & identifiers
- Preferred name
- Isopropenylacetylene
- IUPAC
- 2-methylbut-1-en-3-yne
- English name
- 2-Methyl-1-buten-3-yne
- Molecular formula
- C5H6
- Molecular weight
- 66.1
Names & synonyms
2-Methyl-1-buten-3-yneIsopropenylacetylene2-Methylbut-1-en-3-yne78-80-83-Methyl-3-buten-1-yne1-BUTEN-3-YNE, 2-METHYL-2-MethylbutenyneEINECS 201-144-9P92A4F7TZSBRN 09691752-Methyl-1-butenyneAI3-25132
Show more names
ValyleneCH2=C(CH3)CequivCHIsopropenylancetylene2-methyl-1-buten-3-ynISOPROPENYLACETHYLENE
NSC-92963-methyl-3-butene-1-yne1-Butene-3-yne, 2-methyl-CH2=C(CH3)C.$.CHDTXSID202286484-01-00-01089 (Beilstein Handbook Reference)RefChem:149789DTXCID70151139
Database identifiers
- CAS
78-80-8- PubChem CID
- 62323
- DTXSID
DTXSID20228648- UNII
- P92A4F7TZS
- EC Number
- 201-144-9
- Nikkaji
- J42.742J
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 79.5
Experimental & physicochemical properties
Chemical ClassesFlammable agents - 4th degree
SpringerMaterials PropertiesCoriolis coupling
Physicochemical properties
- Melting point
- -113 °C · -113 °C
- Boiling point
- 32 °C · 32 °C(lit.)
- Density
- 0.695 g/mL · 0.695 g/mL at 25 °C(lit.)
- vapor pressure
- 8.96 psi · 8.96 psi ( 20 °C)
- refractive index
- 20 · n20/D 1.416(lit.)
- Flash point
- 20 °F · 20 °F
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Chloroform, Methanol
- form
- Liquid
- color
- Clear
- Water Solubility
- Not miscible in water.
- BRN
- 969175 · 969175
- InChI
- 1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3
- InChIKey
- BOFLDKIFLIFLJA-UHFFFAOYSA-N
- SMILES
- CC(=C)C#C
- FDA UNII
- 92 A4F7TZS · P92A4F7TZS
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 224 · H224-H302-H304-H315-H319-H332-H335
- Precautionary statements
- 210 · P210-P233-P240-P241-P242-P243-P280-P264-P270-P261-P271-P303+P361+P353-P370+P378-P301+P312-P330-P301+P310-P331-P302+P352-P332+P313-P362+P364-P305+P351+P338-P337+P313-P304+P340-P312-P403+P235-P405-P403+P233-P501
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves
- Hazard Codes
- F+,Xn,F,Xi
- Risk Statements
- 12 · 12-20/22-36/37/38-65
- Safety Statements
- 16 · 16-26-36/37-62
- RIDADR
- 3295 · UN 3295 3/PG 1
- WGK Germany
- 3 · 3
- RTECS
- 960000 · EN0960000
- F
- 10 · 10-19-23
- HazardClass
- 3 · 3
- PackingGroup
- I
- HS Code
- 29012900 · 29012900
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 OralAsp · Acute Tox. 4 OralAsp. Tox. 1Eye Irrit. 2Flam. Liq. 1Skin Irrit. 2STOT SE 3
- Limited Quantities
- 0.5 L · 0.5 L (0.1 gallon)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (300g or 300ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H224 (95.7%): Extremely flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P331, 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Hazard Classes and Categories
Flam. Liq. 1 (95.7%)
Flammable agents - 4th degree, Reactive agents - 2nd degree
Safety data
- F
- 10-19-23
- PPE
- Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- EN0960000
- ridadr
- UN 3295 3/PG 1
- hs_code
- 29012900
- risk_code
- 12-20/22-36/37/38-65
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08
- hazard_code
- F+,Xn,F,Xi
- safety_code
- 16-26-36/37-62
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- I
- target organs
- Respiratory system
- Hazard statements
- H224-H302-H304-H315-H319-H332-H335
- Limited Quantities
- 0.5 L (0.1 gallon)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (300g or 300ml)
- Hazard Classifications
- Acute Tox. 4 OralAsp. Tox. 1Eye Irrit. 2Flam. Liq. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P233-P240-P241-P242-P243-P280-P264-P270-P261-P271-P303+P361+P353-P370+P378-P301+P312-P330-P301+P310-P331-P302+P352-P332+P313-P362+P364-P305+P351+P338-P337+P313-P304+P340-P312-P403+P235-P405-P403+P233-P501
Chemistry & industry
Applications
Uses2-Methyl-1-buten-3-yne is a reagent used in analytical studies to determine the aroma compounds present in various things by using pyrolysis gas chromatography mass spectrometry techniques.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers35 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [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]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
武汉市皇臻生物化工有限公司13795480948 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
Shanghai Scibiotron Pharmaceutical Co., Ltd+86-16621589600 · [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]
北京京土恒盛化工科技有限公司00-13911456598 13911456598 · [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]
启源（广东）医药化工有限公司18026564465 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [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]
广东翁江化学试剂有限公司0751-2886750 13927877953 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
盼得（上海）国际贸易有限公司80159919 18662931292 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
艾览（上海）化工科技有限公司400-668-9898 · [email protected]
Aladdin Scientific[email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [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]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
上海先臣化工有限公司+86-021-64606569 +86-18049800532 · [email protected]
上海宝杨宝欣生物科技有限公司021-56698539 19921169802 · [email protected]
山东天铭生物科技发展有限责任公司400-9019001 400-901-9001
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海珅桔化工有限公司13167128868 13248068001 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
江苏雷恩环保科技有限公司66814573 16651336298 · [email protected]
Related reactions
22 records
Linked notes
Loading…