1-Phenylethanol, (S)-

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  • Identifiers

    CAS number
    1445-91-6

    Molecular formula
    C8H10O

    SMILES
    C[C@@H](C1=CC=CC=C1)O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 90.13%
    Sweet 82.93%
    Green 63.77%
    Rose 61.44%
    Almond 52.59%
    Hyacinth 52.04%
    Hawthorn 44.9%
    Earthy 44.8%
    Balsamic 44.63%
    Herbal 43.3%

     

    Flavor
    Sweet 92.07%
    Floral 64.94%
    Balsam 45.68%
    Hyacinth 43.5%
    Fresh 38.92%
    Honey 37.2%
    Rose 37.07%
    Flower 34.95%
    Powdery 34.86%
    Bitter 33.83%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    7.92 (neutral)

    Molecular weight
    122.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    203°C

    Flash point

    • 84.56 ˚C est.

  • Synonyms

    • (S)-1-Phenylethanol
    • 1445-91-6
    • (S)-(-)-1-Phenylethanol
    • (1S)-1-phenylethanol
    • (1S)-1-Phenylethan-1-Ol
    • 1-Phenylethanol, (S)-
    • (S)-1-phenylethan-1-ol
    • (s)-1-phenyl-ethanol
    • (S)-(-)-phenylethanol
    • (S)-1-Phenethyl alcohol
    • 2MIC4QLY2X
    • (s)-1-phenyl-1-ethanol
    • Benzenemethanol, a-methyl-, (aS)-
    • Benzenemethanol, .alpha.-methyl-, (.alpha.S)-
    • (S)-alpha-methylbenzenemethanol
    • CHEBI:16346
    • (-)-1-phenylethanol
    • (S)-(-)-sec-Phenethyl Alcohol
    • (S)-(-)-1-Phenylethyl Alcohol
    • MFCD00064264
    • S-1-PHENYLETHANOL
    • (-)-sec-phenethyl alcohol
    • Benzenemethanol, alpha-methyl-, (S)-
    • (S)-1-Phenylethyl alcohol
    • (-)-Methyl phenyl carbinol
    • Benzenemethanol, .alpha.-methyl-, (S)-
    • (S)-PHENYLMETHYLCARBINOL
    • DTXSID4073259
    • 1-PHENYLETHANOL, (-)-
    • (-)-.ALPHA.-PHENYLETHANOL
    • (-)-1-PHENYL-1-ETHANOL
    • (-)-1-PHENYLETHYL ALCOHOL
    • (-)-(S)-1-PHENYLETHANOL
    • (S)-(-)-alpha-Methylbenzyl alcohol
    • (-)-.ALPHA.-PHENETHYL ALCOHOL
    • [S]-1-phenylethanol
    • (-)-.ALPHA.-METHYLBENZYL ALCOHOL
    • Benzenemethanol, alpha-methyl-, (alphaS)-
    • 1-Phenylethanol #
    • UNII-2MIC4QLY2X
    • (1S)-1-PHENYL-ETHANOL
    • (S)-phenylethanol
    • (S)1Phenylethanol
    • SCHEMBL7144
    • 1-phenyl-(1S)-ethan-1-ol
    • CHEMBL348446
    • (-)-ALPHA-PHENYLETHANOL
    • DTXCID2034702
    • Benzenemethanol, alphamethyl, (S)
    • (-)-ALPHA-PHENETHYL ALCOHOL
    • HY-78093A
    • s3365
    • (S)-(-)-1-Phenylethanol, 97%
    • AKOS016842975
    • (-)-ALPHA-METHYLBENZYL ALCOHOL
    • Benzenemethanol, alphamethyl, (alphaS)
    • AS-13396
    • BP-10717
    • SS1
    • DB-009378
    • CS-0007824
    • NS00095828
    • P0796
    • EN300-87752
    • F13077
    • (S)-(-)-1-Phenylethanol, for chiral derivatization
    • doi:10.14272/WAPNOHKVXSQRPX-ZETCQYMHSA-N.1
    • Q26841260
    • Z360055168
    • (S)-(-)-1-Phenylethanol, >=98.5% (sum of enantiomers, GC)
    • (S)-(-)-1-Phenylethanol, for chiral derivatization, >=99.0%
    • (S)-(-)-1-Phenylethanol, ChiPros(R), produced by BASF, 98%
    • 604-424-2

  • Applications

    1-Phenylethanol, (S)- (CAS 1445-91-6) is a chiral secondary alcohol that serves as a versatile intermediate in organic synthesis. In industry, it is commonly used as a building block for enantiomerically enriched pharmaceuticals and agrochemicals, where it can be oxidized to acetophenone or converted to chiral amines via subsequent transformations. It also functions as a fragrance and flavor intermediate, contributing to the synthesis of aroma compounds for cosmetics and perfumery. Additionally, it is used in research and process development as a starting material for asymmetric synthesis and as a precursor for chiral ligands or catalysts, with use typically regulated by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1986.55
    methanol 1738.06
    isopropanol 1510.15
    water 4.23
    ethyl acetate 1021.27
    n-propanol 1489.89
    acetone 1497.38
    n-butanol 1159.84
    acetonitrile 1604.15
    DMF 1256.18
    toluene 284.4
    isobutanol 968.48
    1,4-dioxane 2782.2
    methyl acetate 1122.51
    THF 2080.06
    2-butanone 1072.88
    n-pentanol 740.06
    sec-butanol 996.77
    n-hexane 211.26
    ethylene glycol 291.64
    NMP 923.26
    cyclohexane 150.38
    DMSO 1990.51
    n-butyl acetate 569.61
    n-octanol 314.8
    chloroform 1603.97
    n-propyl acetate 589.34
    acetic acid 784.05
    dichloromethane 1371.81
    cyclohexanone 1033.52
    propylene glycol 370.33
    isopropyl acetate 447.06
    DMAc 572.49
    2-ethoxyethanol 800.16
    isopentanol 730.07
    n-heptane 118.26
    ethyl formate 604.17
    1,2-dichloroethane 949.22
    n-hexanol 807.5
    2-methoxyethanol 1135.11
    isobutyl acetate 345.85
    tetrachloromethane 312.79
    n-pentyl acetate 257.94
    transcutol 1472.04
    n-heptanol 324.46
    ethylbenzene 145.72
    MIBK 428.24
    2-propoxyethanol 981.63
    tert-butanol 1246.41
    MTBE 920.66
    2-butoxyethanol 468.79
    propionic acid 905.04
    o-xylene 154.96
    formic acid 233.0
    diethyl ether 1382.09
    m-xylene 185.3
    p-xylene 163.84
    chlorobenzene 372.44
    dimethyl carbonate 238.53
    n-octane 51.55
    formamide 388.74
    cyclopentanone 1270.39
    2-pentanone 835.2
    anisole 388.93
    cyclopentyl methyl ether 858.99
    gamma-butyrolactone 1342.85
    1-methoxy-2-propanol 873.9
    pyridine 869.48
    3-pentanone 530.49
    furfural 760.15
    n-dodecane 38.43
    diethylene glycol 652.9
    diisopropyl ether 265.92
    tert-amyl alcohol 745.67
    acetylacetone 610.76
    n-hexadecane 41.84
    acetophenone 269.36
    methyl propionate 642.68
    isopentyl acetate 387.55
    trichloroethylene 1195.33
    n-nonanol 257.19
    cyclohexanol 654.65
    benzyl alcohol 275.45
    2-ethylhexanol 352.76
    isooctanol 254.76
    dipropyl ether 545.28
    1,2-dichlorobenzene 264.77
    ethyl lactate 209.63
    propylene carbonate 568.84
    n-methylformamide 805.57
    2-pentanol 702.07
    n-pentane 166.03
    1-propoxy-2-propanol 605.74
    1-methoxy-2-propyl acetate 389.5
    2-(2-methoxypropoxy) propanol 316.76
    mesitylene 118.51
    ε-caprolactone 842.97
    p-cymene 95.33
    epichlorohydrin 1402.76
    1,1,1-trichloroethane 810.92
    2-aminoethanol 614.02
    morpholine-4-carbaldehyde 1066.04
    sulfolane 1313.57
    2,2,4-trimethylpentane 62.0
    2-methyltetrahydrofuran 1500.62
    n-hexyl acetate 384.31
    isooctane 63.76
    2-(2-butoxyethoxy)ethanol 509.75
    sec-butyl acetate 298.77
    tert-butyl acetate 432.05
    decalin 72.35
    glycerin 399.49
    diglyme 891.61
    acrylic acid 563.24
    isopropyl myristate 160.76
    n-butyric acid 959.26
    acetyl acetate 368.24
    di(2-ethylhexyl) phthalate 114.55
    ethyl propionate 400.38
    nitromethane 1362.14
    1,2-diethoxyethane 584.6
    benzonitrile 346.26
    trioctyl phosphate 111.86
    1-bromopropane 764.96
    gamma-valerolactone 1321.21
    n-decanol 197.17
    triethyl phosphate 122.14
    4-methyl-2-pentanol 303.62
    propionitrile 962.57
    vinylene carbonate 497.84
    1,1,2-trichlorotrifluoroethane 595.98
    DMS 232.73
    cumene 106.83
    2-octanol 211.88
    2-hexanone 619.95
    octyl acetate 201.34
    limonene 164.38
    1,2-dimethoxyethane 1146.59
    ethyl orthosilicate 124.98
    tributyl phosphate 125.28
    diacetone alcohol 488.76
    N,N-dimethylaniline 212.41
    acrylonitrile 912.56
    aniline 412.33
    1,3-propanediol 732.29
    bromobenzene 356.42
    dibromomethane 1045.77
    1,1,2,2-tetrachloroethane 976.14
    2-methyl-cyclohexyl acetate 217.96
    tetrabutyl urea 153.45
    diisobutyl methanol 189.41
    2-phenylethanol 297.66
    styrene 195.06
    dioctyl adipate 186.18
    dimethyl sulfate 350.19
    ethyl butyrate 365.24
    methyl lactate 284.58
    butyl lactate 193.61
    diethyl carbonate 194.51
    propanediol butyl ether 352.66
    triethyl orthoformate 204.55
    p-tert-butyltoluene 99.71
    methyl 4-tert-butylbenzoate 232.99
    morpholine 2271.25
    tert-butylamine 793.15
    n-dodecanol 153.66
    dimethoxymethane 850.2
    ethylene carbonate 464.0
    cyrene 259.68
    2-ethoxyethyl acetate 310.92
    2-ethylhexyl acetate 286.59
    1,2,4-trichlorobenzene 292.65
    4-methylpyridine 720.62
    dibutyl ether 374.19
    2,6-dimethyl-4-heptanol 189.41
    DEF 722.34
    dimethyl isosorbide 448.17
    tetrachloroethylene 643.66
    eugenol 246.09
    triacetin 259.04
    span 80 295.02
    1,4-butanediol 336.09
    1,1-dichloroethane 1110.44
    2-methyl-1-pentanol 467.22
    methyl formate 566.99
    2-methyl-1-butanol 690.04
    n-decane 65.2
    butyronitrile 931.64
    3,7-dimethyl-1-octanol 251.57
    1-chlorooctane 210.97
    1-chlorotetradecane 81.61
    n-nonane 71.06
    undecane 48.31
    tert-butylcyclohexane 83.18
    cyclooctane 54.81
    cyclopentanol 759.84
    tetrahydropyran 1882.96
    tert-amyl methyl ether 505.8
    2,5,8-trioxanonane 540.25
    1-hexene 592.84
    2-isopropoxyethanol 551.84
    2,2,2-trifluoroethanol 233.27
    methyl butyrate 581.19

    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