Basic information
- CAS
629-12-9- Standard SMILES
CCCCCN=C=S- InChIKey
SGHJUJBYMSVAJY-UHFFFAOYSA-N- Molecular formula
- C6H11NS
- Average molar mass
- 129.23 g/mol
- Monoisotopic mass
- 129.06122035
Names & identifiers
- Preferred name
- Amyl isothiocyanate
- IUPAC
- 1-isothiocyanatopentane
- English name
- Pentyl isothiocyanate
- Molecular formula
- C6H11NS
- Molecular weight
- 129.22
Names & synonyms
Pentyl isothiocyanate629-12-91-IsothiocyanatopentaneAmyl isothiocyanate1-pentyl isothiocyanaten-Pentyl isothiocyanatePentane, 1-isothiocyanato-KL6U8NL15REINECS 211-075-6FEMA NO. 4417DTXSID10212071AMYL ISOTHIOCYANATE [FHFI]
Show more names
Amyl mustard oilPentyl isothiocyate, 99%PENTYL ISOTHIOCYANATE 99%Pentyl isothiocyanate, 95+%
ISOTHIOCYANIC ACID, PENTYL ESTERRefChem:557941DTXCID10134562211-075-6n-Amyl isothiocyanateMFCD000144441-isothiocyanato-pentanepentylisothiocyanate
Database identifiers
- CAS
629-12-9- PubChem CID
- 69415
- DTXSID
DTXSID10212071- ChEMBL
CHEMBL1814589- UNII
- KL6U8NL15R
- EC Number
- 211-075-6
- Nikkaji
- J95.714C
Properties
Computed structural properties
- XLogP
- 3.5
- 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
- 84.5
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.942-0948 (20 °C)
Solubility
very slightly
Very slightly soluble in water; freely soluble in ether
Soluble (in ethanol)
Boiling Point
117.00 to 119.00 °C. @ 70.00 mm Hg
101-103 °C (35 mm Hg)
Refractive Index1.495-1.501
Physical DescriptionColourless to yellow liquid; Sharp green irritating aroma
Physicochemical properties
- Boiling point
- 95 °C · 95 °C
- Density
- 0.93 · 0.93
- FEMA
- 4417 · 4417 | AMYL ISOTHIOCYANATE
- refractive index
- 1.4965 · 1.4965
- Flash point
- 32 °C · 32°C
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
H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 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 CategoriesSkin Corr. 1B (100%)
Safety data
- ridadr
- 3080
- risk_code
- 10-22-23-36/37/38-42
- Symbol(GHS)
- GHS05,GHS06
- safety_code
- 26-36/37/39
- hazard_class
- 8
- packing_group
- III
- Hazard statements
- H302-H312-H314-H318-H331
- Precautionary statements
- P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
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
Suppliers32 total
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司
Related reactions
6 records
Compound notes
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