Hexyl isothiocyanate

  • Identifiers

    CAS number
    6803-40-3

    Molecular formula
    C7H13NS

    SMILES
    CCCCCCSC#N

    Retention indicies (RI)

    • DB5: 1199.0
    • Carbowax: 1582.0

  • Odor profile

    green 51.46%
    sulfurous 48.08%
    meaty 42.91%
    fatty 41.06%
    onion 40.09%
    vegetable 35.89%
    roasted 35.05%
    savory 34.86%
    floral 32.06%
    alliaceous 29.69%

    Scent© AI

  • Properties

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

    Molecular weight
    143.25 g/mol

  • Synonyms

    • hexyl thiocyanate
    • Thiocyanic acid, hexyl ester
    • 6803-40-3
    • 1-Thiocyanohexane
    • Thiocyanic acid hexyl ester
    • Hexylrhodanid
    • SCX6IA45CK
    • NSC 9042
    • BRN 1748295
    • NSC-9042
    • (hexylsulfanyl)carbonitrile
    • 1-HEXYL THIOCYANATE
    • DTXSID30218217
    • Hexylrhodanid [German]
    • Hexylthiocyanat
    • n-hexyl thiocyanate
    • UNII-SCX6IA45CK
    • WLN: NCS6
    • SCHEMBL3507116
    • DTXCID50140708
    • NSC9042
    • BESHFZBHEPQOSU-UHFFFAOYSA-N
    • AKOS006272605
    • DS-003180
    • 108-424-9
1 4

Botanical

Name CAS Botanical Proportion
Kohlrabi, green (seed) Brassica oleraceae var. gongylodes, fam. Brassicaceae (Cruciferae) 0.05%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 0.11%