Basic information
- Standard SMILES
CCCCN=C=S- InChIKey
LIMQQADUEULBSO-UHFFFAOYSA-N- Molecular formula
- C5H9NS
- Average molar mass
- 115.2 g/mol
- Monoisotopic mass
- 115.04557029
Overview
Butyl isothiocyanate is an isothiocyanate having a butyl group attached to the nitrogen. It has a role as a hapten.
Names & identifiers
- Preferred name
- Butyl Isothiocyanate
- IUPAC
- 1-isothiocyanatobutane
- English name
- Butyl isothiocyanate
- Molecular formula
- C5H9NS
- Molecular weight
- 115.2
Names & synonyms
Butyl isothiocyanate592-82-51-Isothiocyanatobutanen-Butyl isothiocyanateButane, 1-isothiocyanato-ISOTHIOCYANIC ACID, BUTYL ESTERCHEBI:505344Y31800S6CNSC-194808DTXSID7060467FEMA NO. 4082tBITC cpd
Show more names
NSC 194808butylmustardoilBUTYLBORONICACIDButyl mustard oilbutyl isorhodanidebutyl isorhodanatebutyl isthiocyanideN-BUTYL MUSTARD OIL
RefChem:122264DTXCID6042575209-770-4Butylisothiocyanate1-butyl isothiocyanateMFCD00004824Isothiocyanic acid n-butyl ester1-isothiocyanato-butane
Database identifiers
- CAS
592-82-5- PubChem CID
- 11613
- DTXSID
DTXSID7060467- ChEMBL
CHEMBL1814588- ChEBI
CHEBI:50534- UNII
- 4Y31800S6C
- EC Number
- 209-770-4
- Nikkaji
- J33.546K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 74.1
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP2.92
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.952-0.958
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water
Soluble (in ethanol)
Boiling Point
168.00 °C. @ 760.00 mm Hg
167 °C
Refractive Index1.492-1.498
Physical DescriptionYellowish liquid; Strong irritating green aroma
Physicochemical properties
- Melting point
- 115 °C · 115 °C
- Boiling point
- 70 · 70-71 °C35 mm Hg(lit.)
- Density
- 0.955 g/mL · 0.955 g/mL at 25 °C(lit.)
- FEMA
- 4082 · 4082 | BUTYL ISOTHIOCYANATE
- refractive index
- 20 · n20/D 1.5(lit.)
- FLAVIS Number
- 12.107 · 12.107 | Butyl isothiocyanate
- Flash point
- 66 °C · 66 °C
- form
- clear liquid
- color
- Colorless to Light yellow
- Odor
- 0.01 % · at 0.01 % in propylene glycol. sulfury pungent green
- Odor Type
- sulfurous
- Water Solubility
- Insoluble in water.
- Sensitive
- Moisture Sensitive
- JECFA Number
- 1561 · 1561
- BRN
- 906839 · 906839
- Major Application
- cleaning productscosmeticsfood and beveragespersonal care
- InChI
- 1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
- InChIKey
- LIMQQADUEULBSO-UHFFFAOYSA-N
- SMILES
- CCCCN=C=S
- LogP
- 2.53 · 2.53
- CAS DataBase Reference
- 592 · 592-82-5(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- BUTYL ISOTHIOCYANATE
- FDA UNII
- 4 Y31800S6C · 4Y31800S6C
- EPA Substance Registry System
- 1 · Butane, 1-isothiocyanato- (592-82-5)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 5 · GHS05,GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312+H332-H314-H317-H334
- Precautionary statements
- 261 · P261-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
- Hazard Codes
- C
- Risk Statements
- 20 · 20/21/22-34-42
- Safety Statements
- 23 · 23-26-36/37-39-45
- RIDADR
- 1693 · UN 1693 6.1/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 8420500 · NX8420500
- F
- 3 · 3-21
- Hazard Note
- Corrosive/Moisture Sensitive
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29309090 · 29309090
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1
- Limited Quantities
- 100 ml · 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (65.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P233, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 160 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationButane, 1-isothiocyanato-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (65.6%)
Safety data
- F
- 3-21
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NX8420500
- ridadr
- UN 1693 6.1/PG 2
- hs_code
- 29309090
- risk_code
- 20/21/22-34-42
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS08
- hazard_code
- C
- hazard_note
- Corrosive/Moisture Sensitive
- safety_code
- 23-26-36/37-39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H302+H312+H332-H314-H317-H334
- Limited Quantities
- 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1
- Precautionary statements
- P261-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButane, 1-isothiocyanato-: ACTIVE
Applications
Uses1-Butyl isothiocyanate participates in the synthesis and characterization of Poly(N-Propargylthiourea). Participates in the Synthesis of 2-Aminobenzothiazoles via Copper (I)-Catalyzed Cross-Coupling with Part-Per-Million Catalyst Loadings. Thiols reactions with 1-Butyl isothiocyanate in aquatic toxicity data in the TETRATOX assay and reactivity data in an abiotic thiol assay. utyl isothiocyanate has been used as capping reagent to immobilize the functionalized derivative of Oregon Green 514 molecular switch on a preformed amino self assembled monlayer.
General DescriptionButyl isothiocyanate is the main component of volatile oil of leaf, ripe fruit and root of Capparis spinosa.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: Butyl isothiocyanate is an isothiocyanate having a butyl group attached to the nitrogen. It has a role as a hapten.
Related reactions
44 records
Linked notes
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