1H-2-Benzopyran-1-one, 7-[2-(acetyloxy)-3-hydroxy-3-methylbutyl]-3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, [S-(R*,R*)]-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    177795-33-4

    Molecular formula
    C18H24O7

    SMILES
    C[C@H]1CC2=CC(=C(C(=C2C(=O)O1)O)C[C@@H](C(C)(C)O)OC(=O)C)OC

    Safety labels

  • Odor profile

    Fragrance
    Odorless 45.29%
    Floral 44.66%
    Sweet 40.25%
    Powdery 29.26%
    Woody 28.17%
    Balsamic 27.54%
    Vanilla 26.7%
    Creamy 24.62%
    Musk 23.92%
    Fresh 23.88%

     

    Flavor
    Bitter 66.84%
    Fruity 29.3%
    Odorless 25.97%
    Mild 24.14%
    Bland 23.49%
    Sweet-like 20.15%
    Parsley 19.91%
    Cedarleaf 19.83%
    Old wood 19.57%
    Heather 19.48%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    7.4 (neutral)

    Molecular weight
    352.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    752°C

    Flash point

    • 200.47 ˚C est.

  • Synonyms

    • DTXSID801105174
    • 177795-33-4
    • 1H-2-Benzopyran-1-one, 7-[2-(acetyloxy)-3-hydroxy-3-methylbutyl]-3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, [S-(R*,R*)]-
    • 177795-33-4

  • Applications

    1H-2-Benzopyran-1-one, 7-[2-(acetyloxy)-3-hydroxy-3-methylbutyl]-3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, [S-(R*,R*)]- (CAS 177795-33-4) is a chiral coumarin derivative with practical uses as a fragrance ingredient and as a synthetic intermediate. In perfumery, it may function as a fragrance component and/or fixative; in cosmetics and personal care, it can contribute to scent formulations; in household products, it can be used as a scent additive in cleaners and air fresheners; in flavor/aroma chemistry, it may be used as an aroma intermediate; in industrial manufacturing, it can be a building block for aroma chemicals and related specialty compounds; and in pharmaceutical or agrochemical synthesis, it may act as a chiral intermediate, depending on regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 91.81
    methanol 193.55
    isopropanol 80.73
    water 0.32
    ethyl acetate 118.03
    n-propanol 77.6
    acetone 377.51
    n-butanol 53.92
    acetonitrile 127.44
    DMF 762.33
    toluene 5.96
    isobutanol 50.5
    1,4-dioxane 188.5
    methyl acetate 145.45
    THF 527.43
    2-butanone 150.41
    n-pentanol 39.18
    sec-butanol 49.37
    n-hexane 0.38
    ethylene glycol 36.33
    NMP 496.1
    cyclohexane 0.48
    DMSO 1040.11
    n-butyl acetate 45.08
    n-octanol 17.79
    chloroform 205.4
    n-propyl acetate 60.0
    acetic acid 396.23
    dichloromethane 197.39
    cyclohexanone 160.13
    propylene glycol 50.55
    isopropyl acetate 55.18
    DMAc 763.45
    2-ethoxyethanol 180.03
    isopentanol 44.58
    n-heptane 0.24
    ethyl formate 105.79
    1,2-dichloroethane 128.78
    n-hexanol 19.45
    2-methoxyethanol 338.55
    isobutyl acetate 36.13
    tetrachloromethane 10.8
    n-pentyl acetate 31.42
    transcutol 249.03
    n-heptanol 14.52
    ethylbenzene 5.58
    MIBK 56.99
    2-propoxyethanol 157.27
    tert-butanol 93.32
    MTBE 31.66
    2-butoxyethanol 70.41
    propionic acid 113.32
    o-xylene 6.92
    formic acid 241.22
    diethyl ether 34.4
    m-xylene 6.28
    p-xylene 9.03
    chlorobenzene 24.94
    dimethyl carbonate 130.5
    n-octane 0.22
    formamide 321.16
    cyclopentanone 322.87
    2-pentanone 109.12
    anisole 43.53
    cyclopentyl methyl ether 64.48
    gamma-butyrolactone 439.68
    1-methoxy-2-propanol 229.51
    pyridine 85.31
    3-pentanone 71.2
    furfural 248.82
    n-dodecane 0.38
    diethylene glycol 162.04
    diisopropyl ether 6.15
    tert-amyl alcohol 55.36
    acetylacetone 201.39
    n-hexadecane 0.46
    acetophenone 63.09
    methyl propionate 137.25
    isopentyl acetate 44.36
    trichloroethylene 286.2
    n-nonanol 17.32
    cyclohexanol 35.34
    benzyl alcohol 52.24
    2-ethylhexanol 12.08
    isooctanol 13.09
    dipropyl ether 15.38
    1,2-dichlorobenzene 36.66
    ethyl lactate 59.31
    propylene carbonate 168.76
    n-methylformamide 335.9
    2-pentanol 25.41
    n-pentane 0.29
    1-propoxy-2-propanol 83.96
    1-methoxy-2-propyl acetate 85.98
    2-(2-methoxypropoxy) propanol 87.56
    mesitylene 4.14
    ε-caprolactone 153.45
    p-cymene 5.07
    epichlorohydrin 429.91
    1,1,1-trichloroethane 77.42
    2-aminoethanol 67.32
    morpholine-4-carbaldehyde 429.47
    sulfolane 511.17
    2,2,4-trimethylpentane 0.48
    2-methyltetrahydrofuran 125.34
    n-hexyl acetate 47.9
    isooctane 0.33
    2-(2-butoxyethoxy)ethanol 102.15
    sec-butyl acetate 34.15
    tert-butyl acetate 57.37
    decalin 0.69
    glycerin 110.29
    diglyme 212.7
    acrylic acid 124.51
    isopropyl myristate 17.25
    n-butyric acid 137.13
    acetyl acetate 98.44
    di(2-ethylhexyl) phthalate 28.25
    ethyl propionate 62.5
    nitromethane 798.8
    1,2-diethoxyethane 55.85
    benzonitrile 47.86
    trioctyl phosphate 20.24
    1-bromopropane 25.76
    gamma-valerolactone 441.54
    n-decanol 12.06
    triethyl phosphate 30.79
    4-methyl-2-pentanol 16.48
    propionitrile 72.68
    vinylene carbonate 159.34
    1,1,2-trichlorotrifluoroethane 291.13
    DMS 69.91
    cumene 5.08
    2-octanol 10.22
    2-hexanone 57.71
    octyl acetate 25.49
    limonene 6.51
    1,2-dimethoxyethane 269.5
    ethyl orthosilicate 26.08
    tributyl phosphate 25.86
    diacetone alcohol 116.08
    N,N-dimethylaniline 30.59
    acrylonitrile 119.22
    aniline 30.75
    1,3-propanediol 117.03
    bromobenzene 19.01
    dibromomethane 82.88
    1,1,2,2-tetrachloroethane 204.42
    2-methyl-cyclohexyl acetate 35.9
    tetrabutyl urea 40.86
    diisobutyl methanol 8.54
    2-phenylethanol 40.73
    styrene 6.93
    dioctyl adipate 35.41
    dimethyl sulfate 260.11
    ethyl butyrate 36.28
    methyl lactate 113.81
    butyl lactate 44.31
    diethyl carbonate 33.23
    propanediol butyl ether 72.3
    triethyl orthoformate 32.08
    p-tert-butyltoluene 5.0
    methyl 4-tert-butylbenzoate 58.72
    morpholine 241.17
    tert-butylamine 21.46
    n-dodecanol 8.11
    dimethoxymethane 350.91
    ethylene carbonate 131.12
    cyrene 118.06
    2-ethoxyethyl acetate 62.68
    2-ethylhexyl acetate 30.65
    1,2,4-trichlorobenzene 50.8
    4-methylpyridine 89.6
    dibutyl ether 14.49
    2,6-dimethyl-4-heptanol 8.54
    DEF 156.5
    dimethyl isosorbide 153.12
    tetrachloroethylene 105.46
    eugenol 59.33
    triacetin 76.17
    span 80 56.55
    1,4-butanediol 44.98
    1,1-dichloroethane 97.91
    2-methyl-1-pentanol 32.53
    methyl formate 297.25
    2-methyl-1-butanol 39.63
    n-decane 0.66
    butyronitrile 56.42
    3,7-dimethyl-1-octanol 18.19
    1-chlorooctane 5.59
    1-chlorotetradecane 2.22
    n-nonane 0.51
    undecane 0.49
    tert-butylcyclohexane 0.67
    cyclooctane 0.2
    cyclopentanol 60.83
    tetrahydropyran 72.43
    tert-amyl methyl ether 26.24
    2,5,8-trioxanonane 149.59
    1-hexene 2.86
    2-isopropoxyethanol 97.62
    2,2,2-trifluoroethanol 158.89
    methyl butyrate 82.23

    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