Basic information
- CAS
109-75-1- Standard SMILES
C=CCC#N- InChIKey
SJNALLRHIVGIBI-UHFFFAOYSA-N- Molecular formula
- C4H5N
- Average molar mass
- 67.09 g/mol
- Monoisotopic mass
- 67.04219916
Overview
Allyl cyanide is an aliphatic nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an allyl group. It has a role as an antifeedant, a neurotoxin and a plant metabolite. It is an olefinic compound and an aliphatic nitrile.
Names & identifiers
- Preferred name
- 3-Butenenitrile
- IUPAC
- but-3-enenitrile
- English name
- 3-Butenenitrile
- Molecular formula
- C4H5N
- Molecular weight
- 67.09
Names & synonyms
Allyl cyanide3-BUTENENITRILEbut-3-enenitrile109-75-13-ButenonitrileVinylacetonitrileAllylnitrile3-Cyano-1-propene1-Butene-4-nitrileAllylkyanidbeta-ButenonitrileDTXSID6021905
Show more names
tl350TL 350AllylcyanidCH2=CHCH2CNALLYLCYANID S
527U1WJJ18NSC-2583CHEBI:183063RefChem:554855DTXCID901905203-701-13-Butenylnitrile3-Cyanopropene
Database identifiers
- CAS
109-75-1- PubChem CID
- 8009
- DTXSID
DTXSID6021905- ChEBI
CHEBI:183063- UNII
- 527U1WJJ18
- EC Number
- 203-701-1
- Nikkaji
- J2.438D
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 65
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesCoriolis coupling
LogP0.40
Melting Point-87 °C
Vapor Pressure18.5 [mmHg]
Physical Description
Liquid with an odor like onions; [Merck Index]
Liquid
Physicochemical properties
- Melting point
- -87 °C · -87°C
- Boiling point
- 116 · 116-121 °C(lit.)
- Density
- 0.834 g/mL · 0.834 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.406
- Flash point
- 75 °F · 75 °F
- storage temp.
- 2 °C · Store at +2°C to +8°C.
- solubility
- soluble in Chloroform, Ethyl Acetate
- form
- Liquid
- Specific Gravity
- 0.834 · 0.834
- color
- Colorless to pale brown
- Odor
- onion odor
- Water Solubility
- Not miscible in water.
- Merck
- 14 · 14,290
- BRN
- 605352 · 605352
- Henry's Law Constant
- 2 · 2.0×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- 1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
- InChIKey
- SJNALLRHIVGIBI-UHFFFAOYSA-N
- SMILES
- C=CCC#N
- CAS DataBase Reference
- 109 · 109-75-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 527 U1WJJ18 · 527U1WJJ18
- NIST Chemistry Reference
- 3 · 3-Butenenitrile(109-75-1)
- EPA Substance Registry System
- 3 · 3-Butenenitrile (109-75-1)
- UNSPSC Code
- 12352117 · 12352117
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 2 · GHS02,GHS05,GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 330 · H330-H301-H312-H316-H318-H360-H373-H226
- Precautionary statements
- 501 · P501-P270-P202-P240-P260-P210-P233-P201-P243-P241-P242-P271-P264-P280-P284-P370+P378-P308+P313-P362+P364-P303+P361+P353-P332+P313-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P403+P235-P405
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T
- Risk Statements
- 10 · 10-21-23/25-36/38
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 1992 · UN 1992 3/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 8050000 · EM8050000
- F
- 10 · 10
- Autoignition Temperature
- 851 °F · 851 °F
- TSCA
- TSCA listed
- HS Code
- 2926 · 2926 90 70
- HazardClass
- 3 · 3
- PackingGroup
- III
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 InhalationAcute · Acute Tox. 3 InhalationAcute Tox. 3 OralAcute Tox. 4 DermalEye Irrit. 2Flam. Liq. 3Skin Irrit. 2
- Toxicity
- 50 orally · LD50 orally in rats: 0.115 g/kg (Smyth)
- REACH Registrations
- Active
- 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
GHS classification
GHS Classification
Danger
H226 (49.5%): Flammable liquid and vapor [Warning Flammable liquids]
P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, 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 109 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 3-Butenenitrile
Status: Active Update: 22-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25392
Allyl cyanide: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; Can be absorbed through skin; Effects in high-dose animal studies include convulsions; [MSDSonline]
Hazard Classes and CategoriesFlam. Liq. 3 (49.5%)
Toxicology
Adverse EffectsOther Poison - Chemical Asphyxiant
Toxicity DataLCLo (rat) = 500 ppm/4hr
Safety data
- F
- 10
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- EM8050000
- ridadr
- UN 1992 3/PG 3
- hs_code
- 2926 90 70
- Toxicity
- LD50 orally in rats: 0.115 g/kg (Smyth)
- risk_code
- 10-21-23/25-36/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05,GHS06,GHS08
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H330-H301-H312-H316-H318-H360-H373-H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 3 InhalationAcute Tox. 3 OralAcute Tox. 4 DermalEye Irrit. 2Flam. Liq. 3Skin Irrit. 2
- Autoignition Temperature
- 851 °F
- Precautionary statements
- P501-P270-P202-P240-P260-P210-P233-P201-P243-P241-P242-P271-P264-P280-P284-P370+P378-P308+P313-P362+P364-P303+P361+P353-P332+P313-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P403+P235-P405
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
General Manufacturing Information3-Butenenitrile: ACTIVE
Applications
UsesAllyl cyanide is used as an anti-microbial. It is also used as pharmaceutical intermediates.
Preparation methods
Preparation3-Butenenitrile is synthesized by the reaction of allyl bromide and cuprous cyanide.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers96 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
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九鼎化学（上海）科技有限公司4009209199 · [email protected]
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艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
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启源（广东）医药化工有限公司18026564465 · [email protected]
上海岚克医药科技发展有限公司0086-21-58956006
南京艾比克斯生化科技有限公司025-87193546 18652950785 · [email protected]
上海西陇生化科技有限公司021-52907766-8042
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Additional notes
DefinitionChEBI: 3-Butenenitrile is an aliphatic nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an allyl group. It has a role as a neurotoxin, a plant metabolite and an antifeedant. It is an aliphatic nitrile and an olefinic compound.
Related reactions
15 records
Compound notes
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