Phenethyl Isothiocyanate

  • Identifiers

    CAS number
    2257-09-2

    Molecular formula
    C9H9NS

    SMILES
    C1=CC=C(C=C1)CCN=C=S
    NS

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1465.0

  • Odor profile

    pungent 80.91%
    green 79.12%
    radish 76.98%
    vegetable 62.64%
    spicy 45.78%
    sulfurous 45.7%
    cabbage 39.72%
    oily 32.52%
    fatty 31.36%
    metallic 28.27%

    Scent© AI

  • Properties

    XLogP3-AA
    3.5 Well soluble in BB, DEP, IAA

    Molecular weight
    163.24 g/mol

    Vapor pressure est.

    • 0.0015 hPa @ 20°C
    • 0.0027 hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    285°C

    Boiling point expt.

    • 139.00 to 140.00 °C. @ 11.00 mm Hg

    Solubility expt.

    • 110 mg/L @ 20 °C (exp)
    • Insoluble in water; Soluble in triacetin and heptane
    • Soluble (in ethanol)

  • Synonyms

    • 2-Phenylethyl isothiocyanate
    • Phenethyl isothiocyanate
    • 2257-09-2
    • Phenylethyl isothiocyanate
    • (2-Isothiocyanatoethyl)benzene
    • 2-isothiocyanatoethylbenzene
    • Benzene, (2-isothiocyanatoethyl)-
    • PEITC
    • Phenylaethylsenfoel
    • PHENETHYLISOTHIOCYANATE
NaN -Infinity

IFRA Standard 51

Recommendation
No restriction

Botanical

Name CAS Botanical Proportion
Horseradish Armoracia lapathifolia Gilib., fam. Brassicaceae (Cruciferae) 44.0%
Mustard, flowers 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.01%
Mustard, leaves & stems 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 1.8%
Mustard, root 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 36.8%
Mustard seed (China) 1 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 5.01%
Kohlrabi, green (seed) Brassica oleraceae var. gongylodes, fam. Brassicaceae (Cruciferae) 2.4%