Isoamyl isothiocyanate
Basic information
- CAS
628-03-5- Standard SMILES
CC(C)CCN=C=S- InChIKey
JATNWMBUDXLMEO-UHFFFAOYSA-N- Molecular formula
- C6H11NS
- Average molar mass
- 129.23 g/mol
- Monoisotopic mass
- 129.06122053
Overview
isoamyl isothiocyanate has been reported in Sinapis alba with data available.
Names & identifiers
- Preferred name
- Isoamyl isothiocyanate
- IUPAC
- 1-isothiocyanato-3-methylbutane
- English name
- 3-METHYLBUTYL ISOTHIOCYANATE
- Molecular formula
- C6H11NS
- Molecular weight
- 129.22
Names & synonyms
3-Methylbutyl isothiocyanate1-Isothiocyanato-3-methylbutaneisoamyl isothiocyanateButane, 1-isothiocyanato-3-methyl-UNII-HLP916O2C9HLP916O2C9ISOPENTYL ISOTHIOCYANATEFEMA NO. 4423DTXSID00211876ISOAMYL ISOTHIOCYANATE [FHFI]ISOTHIOCYANIC ACID, ISOPENTYL ESTERRefChem:148999
Show more names
3-Methylbutyl isothiocyate, 98%Isothiocyanic acid isopentyl ester3-[4-(3-aminopropyl)-1-piperazinyl]-1-propanamine
DTXCID30134367JATNWMBUDXLMEO-UHFFFAOYSA-N628-03-53-methylbutylisothiocyanateMFCD000604191-isothiocyanato-3-methyl-butaneIsoamylisothiocyanatSCHEMBL1679686
Database identifiers
- CAS
628-03-5- PubChem CID
- 79086
- DTXSID
DTXSID00211876- UNII
- HLP916O2C9
- EC Number
- 671-299-9
- Nikkaji
- J95.715A
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 92.7
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.939-0.945
Solubility
very slightly
Very slightly soluble in water; freely soluble in ether
Soluble (in ethanol)
Boiling Point
183.00 to 184.00 °C. @ 760.00 mm Hg
80-82 °C (12 mm Hg)
Refractive Index1.493-1.499
Physical DescriptionColourless to yellow liquid; Sharp green irritating aroma
Physicochemical properties
- Boiling point
- 183 · 183-184°C
- Density
- 0 · 0,94 g/cm3
- refractive index
- 1.4825 · 1.4825 (estimate)
- FEMA
- 4423 · 4423 | ISOAMYL ISOTHIOCYANATE
- Flash point
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, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, 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 2 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
- 2810
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT-HARMFUL
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
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Related reactions
2 records
Compound notes
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