Heraclenol

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    31575-93-6

    Molecular formula
    C16H16O6

    SMILES
    CC(C)([C@@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O

  • Odor profile

    Fruity 43.54%
    Sweet 37.37%
    Vanilla 35.28%
    Creamy 33.7%
    Odorless 32.23%
    Powdery 29.14%
    Milky 28.21%
    Berry 27.81%
    Caramellic 25.39%
    Musk 25.08%

    Scent© AI

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.32 (neutral)

    Molecular weight
    304.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    657°C

    Flash point est.
    245.87 ˚C

  • Synonyms

    • Heraclenol
    • 31575-93-6
    • 9WSY53477L
    • UNII-9WSY53477L
    • NSC-306227
    • NSC 306227
    • MLS000574834
    • CHEMBL1173444
    • DTXSID60185468
    • HMS2209F04
    • HY-N4052
    • AKOS037515115
    • FS-9747
    • Heraclenol, >=95% (LC/MS-ELSD)
    • DA-53949
    • SMR000156207
    • CS-0024539
    • Q3785098
    • 9-[(2R)-2,3-dihydroxy-3-methyl-butoxy]furo[3,2-g]chromen-7-one
    • (R)-9-(2,3-Dihydroxy-3-methylbutoxy)-7H-furo[3,2-g]chromen-7-one
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-(2,3-dihydroxy-3-methylbutoxy)-, (R)-

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 151.4
    methanol 206.03
    isopropanol 75.04
    water 1.3
    ethyl acetate 20.33
    n-propanol 93.46
    acetone 77.68
    n-butanol 63.08
    acetonitrile 24.03
    DMF 547.54
    toluene 3.07
    isobutanol 48.95
    1,4-dioxane 42.25
    methyl acetate 37.51
    THF 147.25
    2-butanone 63.45
    n-pentanol 34.78
    sec-butanol 75.44
    n-hexane 0.31
    ethylene glycol 120.79
    NMP 223.56
    cyclohexane 0.61
    DMSO 654.02
    n-butyl acetate 13.96
    n-octanol 10.1
    chloroform 16.55
    n-propyl acetate 17.59
    acetic acid 234.09
    dichloromethane 20.22
    cyclohexanone 61.17
    propylene glycol 144.27
    isopropyl acetate 14.38
    DMAc 467.93
    2-ethoxyethanol 170.74
    isopentanol 43.48
    n-heptane 0.62
    ethyl formate 31.26
    1,2-dichloroethane 18.43
    n-hexanol 20.54
    2-methoxyethanol 413.48
    isobutyl acetate 8.83
    tetrachloromethane 1.74
    n-pentyl acetate 11.39
    transcutol 281.21
    n-heptanol 13.99
    ethylbenzene 2.15
    MIBK 22.0
    2-propoxyethanol 108.28
    tert-butanol 60.82
    MTBE 16.54
    2-butoxyethanol 55.93
    propionic acid 84.7
    o-xylene 3.47
    formic acid 282.65
    diethyl ether 14.12
    m-xylene 2.76
    p-xylene 3.28
    chlorobenzene 3.58
    dimethyl carbonate 37.91
    n-octane 0.38
    formamide 481.34
    cyclopentanone 98.86
    2-pentanone 38.06
    anisole 13.81
    cyclopentyl methyl ether 27.19
    gamma-butyrolactone 112.07
    1-methoxy-2-propanol 243.59
    pyridine 38.87
    3-pentanone 22.85
    furfural 93.45
    n-dodecane 0.38
    diethylene glycol 159.07
    diisopropyl ether 3.24
    tert-amyl alcohol 69.2
    acetylacetone 45.47
    n-hexadecane 0.41
    acetophenone 23.95
    methyl propionate 39.73
    isopentyl acetate 14.76
    trichloroethylene 38.81
    n-nonanol 10.63
    cyclohexanol 37.34
    benzyl alcohol 31.85
    2-ethylhexanol 10.1
    isooctanol 11.62
    dipropyl ether 8.14
    1,2-dichlorobenzene 4.84
    ethyl lactate 40.24
    propylene carbonate 49.1
    n-methylformamide 235.88
    2-pentanol 34.7
    n-pentane 0.53
    1-propoxy-2-propanol 61.48
    1-methoxy-2-propyl acetate 36.95
    2-(2-methoxypropoxy) propanol 70.81
    mesitylene 1.77
    ε-caprolactone 60.03
    p-cymene 2.93
    epichlorohydrin 112.32
    1,1,1-trichloroethane 7.3
    2-aminoethanol 179.17
    morpholine-4-carbaldehyde 231.76
    sulfolane 192.39
    2,2,4-trimethylpentane 0.61
    2-methyltetrahydrofuran 50.76
    n-hexyl acetate 14.16
    isooctane 0.28
    2-(2-butoxyethoxy)ethanol 90.16
    sec-butyl acetate 9.95
    tert-butyl acetate 18.71
    decalin 0.44
    glycerin 262.21
    diglyme 141.74
    acrylic acid 107.81
    isopropyl myristate 6.17
    n-butyric acid 68.73
    acetyl acetate 13.18
    di(2-ethylhexyl) phthalate 12.82
    ethyl propionate 15.22
    nitromethane 246.86
    1,2-diethoxyethane 25.0
    benzonitrile 13.53
    trioctyl phosphate 9.2
    1-bromopropane 6.52
    gamma-valerolactone 171.75
    n-decanol 8.21
    triethyl phosphate 13.01
    4-methyl-2-pentanol 15.86
    propionitrile 19.86
    vinylene carbonate 42.04
    1,1,2-trichlorotrifluoroethane 156.2
    DMS 23.58
    cumene 2.01
    2-octanol 7.82
    2-hexanone 21.51
    octyl acetate 9.75
    limonene 4.66
    1,2-dimethoxyethane 129.66
    ethyl orthosilicate 11.44
    tributyl phosphate 11.05
    diacetone alcohol 75.93
    N,N-dimethylaniline 14.39
    acrylonitrile 35.56
    aniline 17.88
    1,3-propanediol 178.4
    bromobenzene 2.36
    dibromomethane 8.99
    1,1,2,2-tetrachloroethane 34.08
    2-methyl-cyclohexyl acetate 14.35
    tetrabutyl urea 19.16
    diisobutyl methanol 6.65
    2-phenylethanol 22.45
    styrene 2.46
    dioctyl adipate 14.57
    dimethyl sulfate 90.42
    ethyl butyrate 12.54
    methyl lactate 91.5
    butyl lactate 27.35
    diethyl carbonate 10.19
    propanediol butyl ether 67.86
    triethyl orthoformate 13.46
    p-tert-butyltoluene 2.9
    methyl 4-tert-butylbenzoate 28.92
    morpholine 113.36
    tert-butylamine 17.88
    n-dodecanol 6.07
    dimethoxymethane 166.77
    ethylene carbonate 31.04
    cyrene 74.58
    2-ethoxyethyl acetate 25.84
    2-ethylhexyl acetate 9.96
    1,2,4-trichlorobenzene 9.16
    4-methylpyridine 26.98
    dibutyl ether 5.93
    2,6-dimethyl-4-heptanol 6.65
    DEF 79.21
    dimethyl isosorbide 73.93
    tetrachloroethylene 20.58
    eugenol 38.43
    triacetin 31.57
    span 80 44.44
    1,4-butanediol 66.9
    1,1-dichloroethane 9.81
    2-methyl-1-pentanol 28.31
    methyl formate 137.23
    2-methyl-1-butanol 49.73
    n-decane 0.6
    butyronitrile 16.95
    3,7-dimethyl-1-octanol 10.79
    1-chlorooctane 2.44
    1-chlorotetradecane 1.17
    n-nonane 0.47
    undecane 0.46
    tert-butylcyclohexane 0.36
    cyclooctane 0.24
    cyclopentanol 52.29
    tetrahydropyran 27.35
    tert-amyl methyl ether 19.8
    2,5,8-trioxanonane 104.12
    1-hexene 1.79
    2-isopropoxyethanol 76.14
    2,2,2-trifluoroethanol 87.06
    methyl butyrate 27.37

    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
Parsley leaf (Germany), 1b (smooth leaf) 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (P. sativum Hoffm.), fam. Apiaceae 3.1%
Parsley leaf (Germany), 1a (curly leaf) 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (P. sativum Hoffm.), fam. Apiaceae 0.01%