4-Pentenyl isothiocyanate

  • Identifiers

    CAS number
    18060-79-2

    Molecular formula
    C6H9NS

    SMILES
    C=CCCCN=C=S

    Retention indicies (RI)

    • DB5: 1086.0

  • Odor profile

    green 88.11%
    pungent 86.02%
    radish 77.73%
    vegetable 45.96%
    fatty 36.49%
    cabbage 34.5%
    sulfurous 31.18%
    metallic 28.9%
    alliaceous 26.85%
    tomato 24.05%

    Scent© AI

  • Properties

    XLogP3-AA
    3.1 Well soluble in DEP, BB, MMB

    Molecular weight
    127.21 g/mol

    Boiling points

    • 182.00 to 183.00 °C. @ 760.00 mm Hg

    Solubilities

    • 0.16 mg/mL at 20 °C
    • Very slightly soluble in water; freely soluble in ether
    • Soluble (in ethanol)

  • Synonyms

    • 4-Pentenyl isothiocyanate
    • 18060-79-2
    • 5-isothiocyanatopent-1-ene
    • 1-Pentene, 5-isothiocyanato-
    • Isothiocyanic Acid 4-Penten-1-yl Ester
    • 4-Penten-1-yl Isothiocyanate
    • 5-Isothiocyanato-1-pentene
    • 5-isothiocyano-1-pentene
    • UNII-HL8X1CRR9B
    • HL8X1CRR9B
    • CHEMBL3593943
    • FEMA NO. 4427
    • DBISBKDNOKIADM-UHFFFAOYSA-
    • DTXSID70170986
    • 4-PENTENYL ISOTHIOCYANATE [FHFI]
    • ISOTHIOCYANIC ACID, 4-PENTENYL ESTER
    • MFCD00191527
    • SCHEMBL1647187
    • DTXCID0093477
    • CHEBI:138749
    • BDBM50104734
    • NSC782922
    • AKOS025294758
    • HY-W269799
    • NSC-782922
    • BS-43918
    • DB-044400
    • CS-0315092
    • I0444
    • NS00120923
    • T71958
    • Q27279987
1 4

Botanical

Name CAS Botanical Proportion
Horseradish Armoracia lapathifolia Gilib., fam. Brassicaceae (Cruciferae) 2.3%
Kohlrabi, green (seed) Brassica oleraceae var. gongylodes, fam. Brassicaceae (Cruciferae) 0.1%
Rocket leaf 2 headspace Eruca sativa L., fam. Brassicaceae 3.2%