4-Pentenyl isothiocyanate
Basic information
- CAS
18060-79-2- Standard SMILES
C=CCCCN=C=S- InChIKey
DBISBKDNOKIADM-UHFFFAOYSA-N- Molecular formula
- C6H9NS
- Average molar mass
- 127.21 g/mol
- Monoisotopic mass
- 127.04557046
Overview
5-isothiocyanato-1-pentene is an isothiocyanate.
Names & identifiers
- Preferred name
- 4-Pentenyl isothiocyanate
- IUPAC
- 5-isothiocyanatopent-1-ene
- English name
- Isothiocyanic acid 4-penten-1-yl ester
- Molecular formula
- C6H9NS
- Molecular weight
- 127.21
Names & synonyms
4-Pentenyl isothiocyanate18060-79-25-isothiocyanatopent-1-ene1-Pentene, 5-isothiocyanato-5-Isothiocyanato-1-pentene5-isothiocyano-1-penteneUNII-HL8X1CRR9BHL8X1CRR9BFEMA NO. 4427DBISBKDNOKIADM-UHFFFAOYSA-DTXSID701709864-PENTENYL ISOTHIOCYANATE [FHFI]
Show more names
4-PENTENYLISOTHIOCYANATE4-Penten-1-ylIsothiocyanate>Isothiocyanicacidpentenylester, 95%4-Pentenyl isothiocyanate (Standard)ISOTHIOCYANIC ACID 4-PENTEN-1-YL ESTER 95+%4-pentenylisothiocyanate,5-isothiocyano-1-pentene,4-pentenylesterisothiocyanicacid
ISOTHIOCYANIC ACID, 4-PENTENYL ESTERRefChem:100306DTXCID0093477DBISBKDNOKIADM-UHFFFAOYSA-NInChI=1/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2Isothiocyanic Acid 4-Penten-1-yl Ester4-Penten-1-yl IsothiocyanateMFCD00191527
Database identifiers
- CAS
18060-79-2- PubChem CID
- 87436
- DTXSID
DTXSID70170986- ChEMBL
CHEMBL3593943- ChEBI
CHEBI:138749- UNII
- HL8X1CRR9B
- EC Number
- 678-555-9
- Nikkaji
- J45.901A
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 103
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.970-0.976 (20 °C)
Solubility
0.16 mg/mL at 20 °C
Very slightly soluble in water; freely soluble in ether
Soluble (in ethanol)
Boiling Point
182.00 to 183.00 °C. @ 760.00 mm Hg
57-58 °C (3 mm Hg)
Refractive Index1.513-1.519
Physical DescriptionColourless to pale yellow liquid; Strong pungent irritating aroma
Physicochemical properties
- Boiling point
- 194 °C · 194 °C
- Density
- 0.97 · 0.97
- refractive index
- 1.515 · 1.5150-1.5190
- FEMA
- 4427 · 4427 | 4-PENTENYL ISOTHIOCYANATE
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H226 (66.7%): Flammable liquid and vapor [Warning 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, P316, P317, 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 3 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. 3 (66.7%)
Safety data
- ridadr
- 1992
- hs_code
- 2930909899
- risk_code
- 36
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06,GHS07
- safety_code
- 26
- hazard_class
- 3/6.1
- packing_group
- III
- Hazard statements
- H226-H301+H331-H315-H319-H335
- Precautionary statements
- P210-P233-P240-P241+P242+P243-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P370+P378-P403+P233-P405-P501
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
OccurrenceReported found in mustard oil.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 5-isothiocyanato-1-pentene is an isothiocyanate.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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