Phenethyl Isothiocyanate

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  • Identifiers

    CAS number
    2257-09-2

    Molecular formula
    C9H9NS

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

    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

    Molecular weight
    163.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point

    • 139.00 to 140.00 °C. @ 11.00 mm Hg

    Flash point est.
    119.05 ˚C

    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
    • 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

  • Applications

    2-Phenylethyl isothiocyanate (PEITC, CAS 2257-09-2) is a naturally occurring isothiocyanate with a pungent cruciferous aroma that has attracted attention for its broad utility: in pharmaceuticals and biotechnology it serves as a cancer chemopreventive agent by modulating cytochrome P450 activity, inducing phase-II detoxifying enzymes, promoting apoptosis and providing anti-inflammatory effects; in nutrition it is incorporated as a sharp flavoring and antioxidant in functional foods and dietary supplements; in agriculture it acts as an eco-friendly bio-fumigant that suppresses soil fungi and nematodes; in synthetic chemistry it is a versatile isothiocyanating reagent for preparing thioureas, thiazolidine rings and fluorescent probes; it is also employed as an analytical standard in HPLC or LC-MS methods for glucosinolate quantification and plant metabolism studies.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17.91
    methanol 21.84
    isopropanol 9.23
    water 0.03
    ethyl acetate 86.17
    n-propanol 15.8
    acetone 136.11
    n-butanol 13.21
    acetonitrile 50.79
    DMF 213.96
    toluene 86.48
    isobutanol 9.73
    1,4-dioxane 250.86
    methyl acetate 82.34
    THF 243.23
    2-butanone 94.99
    n-pentanol 15.68
    sec-butanol 9.77
    n-hexane 2.27
    ethylene glycol 8.88
    NMP 166.97
    cyclohexane 7.2
    DMSO 315.58
    n-butyl acetate 70.09
    n-octanol 5.09
    chloroform 410.26
    n-propyl acetate 57.7
    acetic acid 51.78
    dichloromethane 389.59
    cyclohexanone 130.86
    propylene glycol 9.1
    isopropyl acetate 48.81
    DMAc 196.12
    2-ethoxyethanol 58.33
    isopentanol 14.33
    n-heptane 3.4
    ethyl formate 41.46
    1,2-dichloroethane 299.82
    n-hexanol 17.88
    2-methoxyethanol 77.33
    isobutyl acetate 40.87
    tetrachloromethane 30.27
    n-pentyl acetate 25.58
    transcutol 384.66
    n-heptanol 7.67
    ethylbenzene 31.46
    MIBK 42.25
    2-propoxyethanol 64.08
    tert-butanol 16.62
    MTBE 35.91
    2-butoxyethanol 31.5
    propionic acid 25.83
    o-xylene 39.7
    formic acid 16.53
    diethyl ether 59.47
    m-xylene 39.38
    p-xylene 37.04
    chlorobenzene 136.14
    dimethyl carbonate 60.37
    n-octane 0.97
    formamide 37.01
    cyclopentanone 173.42
    2-pentanone 64.89
    anisole 109.73
    cyclopentyl methyl ether 70.51
    gamma-butyrolactone 173.63
    1-methoxy-2-propanol 46.84
    pyridine 254.48
    3-pentanone 71.63
    furfural 241.46
    n-dodecane 0.92
    diethylene glycol 60.28
    diisopropyl ether 15.64
    tert-amyl alcohol 15.35
    acetylacetone 154.47
    n-hexadecane 1.13
    acetophenone 101.17
    methyl propionate 71.71
    isopentyl acetate 59.4
    trichloroethylene 653.14
    n-nonanol 6.21
    cyclohexanol 16.92
    benzyl alcohol 54.09
    2-ethylhexanol 16.95
    isooctanol 8.06
    dipropyl ether 44.68
    1,2-dichlorobenzene 127.56
    ethyl lactate 28.43
    propylene carbonate 87.8
    n-methylformamide 51.67
    2-pentanol 8.22
    n-pentane 1.92
    1-propoxy-2-propanol 46.31
    1-methoxy-2-propyl acetate 106.78
    2-(2-methoxypropoxy) propanol 65.28
    mesitylene 23.76
    ε-caprolactone 93.66
    p-cymene 21.52
    epichlorohydrin 325.86
    1,1,1-trichloroethane 180.57
    2-aminoethanol 13.69
    morpholine-4-carbaldehyde 241.02
    sulfolane 233.4
    2,2,4-trimethylpentane 2.19
    2-methyltetrahydrofuran 99.34
    n-hexyl acetate 26.9
    isooctane 1.75
    2-(2-butoxyethoxy)ethanol 76.12
    sec-butyl acetate 41.18
    tert-butyl acetate 62.34
    decalin 5.5
    glycerin 22.7
    diglyme 208.28
    acrylic acid 34.84
    isopropyl myristate 17.9
    n-butyric acid 34.95
    acetyl acetate 92.51
    di(2-ethylhexyl) phthalate 22.65
    ethyl propionate 53.62
    nitromethane 182.95
    1,2-diethoxyethane 127.95
    benzonitrile 74.71
    trioctyl phosphate 11.46
    1-bromopropane 79.58
    gamma-valerolactone 248.48
    n-decanol 5.36
    triethyl phosphate 38.08
    4-methyl-2-pentanol 8.38
    propionitrile 33.26
    vinylene carbonate 96.83
    1,1,2-trichlorotrifluoroethane 209.5
    DMS 83.1
    cumene 19.74
    2-octanol 4.12
    2-hexanone 53.27
    octyl acetate 18.58
    limonene 28.8
    1,2-dimethoxyethane 155.82
    ethyl orthosilicate 34.88
    tributyl phosphate 18.29
    diacetone alcohol 53.16
    N,N-dimethylaniline 61.88
    acrylonitrile 59.15
    aniline 67.2
    1,3-propanediol 19.5
    bromobenzene 172.19
    dibromomethane 213.35
    1,1,2,2-tetrachloroethane 414.29
    2-methyl-cyclohexyl acetate 52.13
    tetrabutyl urea 26.62
    diisobutyl methanol 13.62
    2-phenylethanol 51.19
    styrene 55.53
    dioctyl adipate 38.51
    dimethyl sulfate 127.88
    ethyl butyrate 64.13
    methyl lactate 36.61
    butyl lactate 23.8
    diethyl carbonate 49.72
    propanediol butyl ether 24.65
    triethyl orthoformate 49.72
    p-tert-butyltoluene 20.82
    methyl 4-tert-butylbenzoate 54.02
    morpholine 178.39
    tert-butylamine 10.45
    n-dodecanol 4.87
    dimethoxymethane 144.22
    ethylene carbonate 70.07
    cyrene 69.99
    2-ethoxyethyl acetate 68.51
    2-ethylhexyl acetate 52.38
    1,2,4-trichlorobenzene 171.98
    4-methylpyridine 150.6
    dibutyl ether 21.13
    2,6-dimethyl-4-heptanol 13.62
    DEF 92.77
    dimethyl isosorbide 145.74
    tetrachloroethylene 234.87
    eugenol 56.5
    triacetin 69.56
    span 80 39.65
    1,4-butanediol 9.87
    1,1-dichloroethane 149.88
    2-methyl-1-pentanol 17.82
    methyl formate 52.73
    2-methyl-1-butanol 12.65
    n-decane 1.22
    butyronitrile 29.18
    3,7-dimethyl-1-octanol 10.15
    1-chlorooctane 7.48
    1-chlorotetradecane 4.52
    n-nonane 0.98
    undecane 1.02
    tert-butylcyclohexane 4.26
    cyclooctane 2.53
    cyclopentanol 19.02
    tetrahydropyran 119.2
    tert-amyl methyl ether 31.02
    2,5,8-trioxanonane 153.33
    1-hexene 11.44
    2-isopropoxyethanol 39.51
    2,2,2-trifluoroethanol 23.01
    methyl butyrate 61.88

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 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%