Basic information
- CAS
4786-20-3- Standard SMILES
CC=CC#N- InChIKey
NKKMVIVFRUYPLQ-UHFFFAOYSA-N- Molecular formula
- C4H5N
- Average molar mass
- 67.09 g/mol
- Monoisotopic mass
- 67.04219916
Names & identifiers
- Preferred name
- 2-Butenenitrile
- IUPAC
- but-2-enenitrile
- English name
- Crotononitrile (pract)
- Molecular formula
- C4H5N
- Molecular weight
- 67.09
Names & synonyms
DTXSID00636041Cyanopropene1Propenyl cyanidebetaMethylacrylonitrileRefChem:467972DTXCID60405872-butenenitrilebut-2-enenitrile4786-20-3trans-Crotononitrile (contains ca. 20% cis- isomer)SCHEMBL100573SCHEMBL269866
Show more names
CROTONONITRILECROTONITRILE(2E)-2-Butenenitriletrans-Crotononitrilee (pract)CrotonnitrileCrotononitriL1-CYANOPROPENE
SCHEMBL5048806SCHEMBL5162526SCHEMBL6576463AKOS025243186trans-Crotononitrile, inverted exclamation markO75%,contains ca. 20% cis-isomer
Database identifiers
- CAS
4786-20-3- PubChem CID
- 20913
- DTXSID
DTXSID0063604- EC Number
- 225-335-1
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 72.9
Experimental & physicochemical properties
Chemical Classes
Nitrogen Compounds -> Nitriles
Flammable agents - 3rd degree
SpringerMaterials PropertiesBoiling point
Flash Point16 °C
Vapor Pressure32.0 [mmHg]
Physical DescriptionSoluble in water (25 g/L at 25 deg C); [ChemIDplus] Slightly yellow clear liquid; [MSDSonline]
Physicochemical properties
- Melting point
- -51.5 °C · -51.5°C
- Boiling point
- 120 · 120-121 °C(lit.)
- Density
- 0.824 g/mL · 0.824 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.419(lit.)
- Flash point
- 17 °C · 17 °C
- storage temp.
- Flammables area
- form
- liquid
- BRN
- 1719747 · 1719747
- Henry's Law Constant
- 8.8 · 8.8×10-2 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- InChI
- InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3
- InChIKey
- NKKMVIVFRUYPLQ-UHFFFAOYSA-N
- SMILES
- C(#N)C=CC
- CAS DataBase Reference
- 4786 · 4786-20-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 2 · 2-Butenenitrile (4786-20-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H302-H332
- Precautionary statements
- 210 · P210-P233-P240-P241-P242-P243-P280-P264-P270-P261-P271-P303+P361+P353-P370+P378-P301+P312-P330-P304+P340-P312-P403+P235-P501
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xn
- Risk Statements
- 11 · 11-22-36/37/38-26-16
- Safety Statements
- 16 · 16-26-36
- RIDADR
- 2924 · UN 2924 3/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 6322000 · GQ6322000
- TSCA
- TSCA listed
- HazardClass
- 3.1 · 3.1
- PackingGroup
- II
- HS Code
- 29269090 · 29269090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
- 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 (99.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P308+P316, P316, P317, P318, P319, P321, P330, 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 209 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 05-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25843
Crotonic acid nitrile: Does not have an individual approval but may be used under an appropriate group standard
The 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.)
Hazards Summary
Corrosive to skin and eyes; [eChemPortal: ERMA] A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Causes lacrimation and may cause chemical pneumonitis and pulmonary edema after inhalation of high concentrations; May cause liver injury; [MSDSonline] See NITRILES.
Hazard Classes and Categories
Flam. Liq. 2 (99.5%)
Flammable agents - 3rd degree, Reactive agents - 1st degree
Toxicology
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GQ6322000
- ridadr
- UN 2924 3/PG 2
- hs_code
- 29269090
- risk_code
- 11-22-36/37/38-26-16
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xn
- safety_code
- 16-26-36
- hazard_class
- 3.1
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H225-H302-H332
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 2Skin 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-P304+P340-P312-P403+P235-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Butenenitrile: ACTIVE
Applications
UsesNeurotoxic properties of crotononitrile have been investigated. Mechanism of the Baylis-Hillman reaction of crotononitrile and benzaldehyde in the presence of 1,4-diazabicyclo[2,2,2]octane (catalyst) has been investigated.
General DescriptionNeurotoxic properties of crotononitrile have been investigated. Mechanism of the Baylis-Hillman reaction of crotononitrile and benzaldehyde in the presence of 1,4-diazabicyclo[2,2,2]octane (catalyst) has been investigated.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers63 total
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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
河北立业化学制品有限公司0310-6697998 13930001710 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
江苏普乐司生物科技有限公司0513-66017706 18551496367 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
南通合润生物科技有限公司18362409333 · [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]
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]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
天津安浩生物科技有限公司[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]
天津荣燊化工有限公司18317763565; 18317763565 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
科瑞希（天津）新材料技术有限公司022-83945173 18622315263 · [email protected]
上海西陇生化科技有限公司021-52907766-8042
山东西亚化学有限公司4009903999 13395398332 · [email protected]
安泰精细化工技术有限公司18503026267 · [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]
成都康巴斯生物科技有限公司18582381569 · [email protected]
陕西缔都医药化工有限公司029-81154043 17391733319 · [email protected]
盼得（上海）国际贸易有限公司80159919 18662931292 · [email protected]
巴师傅（上海）生物医药科技有限公司60662071 18117346937 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
济南尚博医药股份有限公司0531-61320525 15866703830 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
艾览（上海）化工科技有限公司400-668-9898 · [email protected]
南京克罗托鲁宁医药科技有限公司13382066392
上海吉至生化科技有限公司021-4009004166/18616739031 18616739031 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
北京迈瑞达科技有限公司010-82387566 · [email protected]
Nanjing Dolon Biotechnology Co.,Ltd.18905173768 · [email protected]
海蔚化学86-21-51086038 · [email protected]
Aladdin Scientific[email protected]
常州新星联生物科技有限公司+86-0519-85551759 · [email protected]
Additional notes
DefinitionChEBI: Crotononitrile is a nitrile.
Related reactions
21 records
Compound notes
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