2-Phenylethyl isothiocyanate

  • Identifiers

    CAS number
    2257-09-2

    Molecular formula
    C9H9NS

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

    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, MMB

    Molecular weight
    163.24 g/mol

    Boiling points

    • 139.00 to 140.00 °C. @ 11.00 mm Hg

    Solubilities

    • 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
    • ISOTHIOCYANIC ACID, PHENETHYL ESTER
    • 2-phenethyl isothiocyanate
    • beta-Phenylethyl isothiocyanate
    • phenethyl-isothiocyanate
    • .beta.-Phenylethyl isothiocyanate
    • CHEBI:351346
    • 6U7TFK75KV
    • beta-Phenethyl isothiocyanate
    • Phenylaethylsenfoel [German]
    • MFCD00004821
    • NSC 87868
    • CCRIS 3146
    • DTXSID5021120
    • EINECS 218-855-5
    • NSC-87868
    • BRN 2084162
    • CHEMBL151649
    • DTXCID901120
    • .beta.-Phenethyl isothiocyanate
    • 1-Isothiocyanato-2-phenylethane
    • FEMA NO. 4014
    • NSC87868
    • PHENETHYL ISOTHIOCYANATE [MI]
    • Isothiocyanic Acid 2-Phenylethyl Ester
    • PHENYLETHYL ISOTHIOCYANATE [FHFI]
    • 4-12-00-02476 (Beilstein Handbook Reference)
    • 2-phenylethylisothiocyanate
    • 1-ISOTHIOCYANATO-2-PHENYLETHANE (1,1,2,2-D4)
    • 2-Phenylethyl Isothiocyanate; (2-Isothiocyanatoethyl)benzene; Phenethyl Mustard Oil;
    • WLN: SCN2R
    • 2Phenylethyl isothiocyanate
    • ss-Phenethyl isothiocyanate
    • betaPhenethyl isothiocyanate
    • Epitope ID:138724
    • UNII-6U7TFK75KV
    • betaPhenylethyl isothiocyanate
    • (2Isothiocyanatoethyl)benzene
    • SCHEMBL156960
    • Phenethyl isothiocyanate, 99%
    • Benzene, (2isothiocyanatoethyl)
    • IZJDOKYDEWTZSO-UHFFFAOYSA-
    • (2-Isothiocyanato-ethyl)-benzene
    • (2-Isothiocyanatoethyl)benzene #
    • 1-(2-isothiocyanatoethyl)benzene
    • 2-Phenylethyl isothiocyanate, FG
    • HMS1783C17
    • HMS3870G13
    • Tox21_200100
    • (2-Isothiocyanatoethyl)benzene, 9CI
    • BBL009999
    • BDBM50240850
    • STK397325
    • AKOS000119469
    • DB12695
    • FP08224
    • JC-5411
    • NCGC00248526-01
    • NCGC00257654-01
    • AC-12769
    • AS-17373
    • BP-12941
    • DA-66670
    • HY-23155
    • NCI60_041942
    • CAS-2257-09-2
    • DB-045947
    • Isothiocyanic acid .beta.-phenylethyl ester
    • NS00013118
    • P0986
    • Phenethyl isothiocyanate, analytical standard
    • EN300-17386
    • D92051
    • Q7181339
    • BRD-K56700933-001-02-1
    • BRD-K56700933-001-03-9
    • Phenethyl isothiocyanate; 2-Phenylethyl isothiocyanate
    • Z56924472
    • F0001-0795
    • InChI=1/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
    • 218-855-5
1 4

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%