Deltonin

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  • Identifiers

    CAS number
    55659-75-1

    Molecular formula
    C45H72O17

    SMILES
    C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1

    Safety labels

  • Odor profile

    Fragrance
    Odorless 55.99%
    Woody 29.33%
    Sweet 28.45%
    Spicy 24.63%
    Cooling 22.0%
    Mint 20.27%
    Vanilla 18.89%
    Amber 18.04%
    Warm 18.02%
    Milky 17.36%

     

    Flavor
    Bitter 44.11%
    Fatty 41.54%
    Sweet 38.11%
    Odorless 30.3%
    Sweet-like 27.44%
    Metallic 23.68%
    Cauliflower 22.04%
    Alkaline 21.56%
    Mentholic 21.23%
    Cedarleaf 21.23%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    3.44 (weak acid)

    Molecular weight
    885.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    1558°C

    Flash point

    • 205.22 ˚C est.

  • Synonyms

    • Deltonin
    • 55659-75-1
    • 39Y54R152I
    • DTXSID701319158
    • (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
    • (2S,3R,4R,5R,6S)-2-((2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-((1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-16-yl)oxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triol
    • RefChem:131702
    • DTXCID401748586
    • (3 beta,25R)-spirost-5-en-3-yl-O-6-deoxy-beta,25R)-spirost-5-en-3-yl-0-6-deoxy-alpha L-mannopyranosyl-(2)-O-(beta D-gluco pyranosyl-(1-4))-beta D-glucopyranoside
    • CHEMBL2207416
    • C08894
    • CHEBI:4389
    • orb1303674
    • SCHEMBL31078299
    • UNII-39Y54R152I
    • 2-[4-Hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
    • HY-N2283
    • AKOS040756438
    • EBC-615600
    • FD74415
    • MS-31641
    • CS-0019612
    • Q27106367
    • (25R)-Spirost-5-en-3beta-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside
    • (2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
    • (3beta,25R)-Spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-beta-D-glucopyranoside
    • .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,25R)-SPIROST-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->4))-
    • 3-O-.BETA.-D-GLUCOPYRANOSYL(1->4)-(.ALPHA.-L-RHAMNOPYRANOSYL(1->2))-.BETA.-D-GLUCOPYRANOSIDE-DIOSGENIN
    • beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-
    • 55659-75-1

  • Applications

    Deltonin (CAS 55659-75-1) is used primarily as a fragrance and personal care component, often serving as an odorant or fragrance ingredient in perfumery and cosmetics. It may also act as an intermediate in industrial chemical synthesis and can function as a solvent or processing aid in formulations for household products and cleaning applications. In industrial manufacturing, Deltonin may participate in polymer-related formulations as a processing additive or solvent. Additionally, it can be considered for use in coatings and inks as a supplementary additive or processing solvent. Its exact use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.19
    methanol 14.3
    isopropanol 0.33
    water 0.17
    ethyl acetate 1.48
    n-propanol 0.73
    acetone 3.07
    n-butanol 0.38
    acetonitrile 1.32
    DMF 27.51
    toluene 0.37
    isobutanol 0.29
    1,4-dioxane 6.5
    methyl acetate 1.92
    THF 9.58
    2-butanone 1.65
    n-pentanol 0.38
    sec-butanol 0.23
    n-hexane 0.01
    ethylene glycol 3.43
    NMP 31.71
    cyclohexane 0.02
    DMSO 39.44
    n-butyl acetate 0.8
    n-octanol 0.72
    chloroform 2.88
    n-propyl acetate 0.9
    acetic acid 25.43
    dichloromethane 3.22
    cyclohexanone 3.12
    propylene glycol 2.11
    isopropyl acetate 0.93
    DMAc 24.45
    2-ethoxyethanol 6.82
    isopentanol 0.24
    n-heptane 0.03
    ethyl formate 2.16
    1,2-dichloroethane 1.24
    n-hexanol 0.34
    2-methoxyethanol 14.34
    isobutyl acetate 0.53
    tetrachloromethane 0.33
    n-pentyl acetate 2.08
    transcutol 15.68
    n-heptanol 0.83
    ethylbenzene 0.17
    MIBK 0.78
    2-propoxyethanol 6.57
    tert-butanol 0.25
    MTBE 0.26
    2-butoxyethanol 6.62
    propionic acid 2.55
    o-xylene 0.28
    formic acid 40.08
    diethyl ether 0.48
    m-xylene 0.29
    p-xylene 0.21
    chlorobenzene 0.61
    dimethyl carbonate 5.04
    n-octane 0.02
    formamide 27.17
    cyclopentanone 6.93
    2-pentanone 1.27
    anisole 1.13
    cyclopentyl methyl ether 1.51
    gamma-butyrolactone 11.41
    1-methoxy-2-propanol 6.05
    pyridine 4.09
    3-pentanone 1.06
    furfural 20.0
    n-dodecane 0.02
    diethylene glycol 9.47
    diisopropyl ether 0.12
    tert-amyl alcohol 0.23
    acetylacetone 5.93
    n-hexadecane 0.02
    acetophenone 2.03
    methyl propionate 2.37
    isopentyl acetate 0.72
    trichloroethylene 5.03
    n-nonanol 0.78
    cyclohexanol 0.33
    benzyl alcohol 1.57
    2-ethylhexanol 0.22
    isooctanol 0.53
    dipropyl ether 0.51
    1,2-dichlorobenzene 0.77
    ethyl lactate 1.98
    propylene carbonate 4.44
    n-methylformamide 13.84
    2-pentanol 0.16
    n-pentane 0.01
    1-propoxy-2-propanol 3.25
    1-methoxy-2-propyl acetate 3.5
    2-(2-methoxypropoxy) propanol 4.97
    mesitylene 0.16
    ε-caprolactone 3.89
    p-cymene 0.19
    epichlorohydrin 10.25
    1,1,1-trichloroethane 0.68
    2-aminoethanol 3.58
    morpholine-4-carbaldehyde 36.15
    sulfolane 31.11
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.45
    n-hexyl acetate 2.04
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 7.55
    sec-butyl acetate 0.49
    tert-butyl acetate 1.02
    decalin 0.02
    glycerin 10.17
    diglyme 16.0
    acrylic acid 7.0
    isopropyl myristate 0.48
    n-butyric acid 2.3
    acetyl acetate 2.99
    di(2-ethylhexyl) phthalate 1.26
    ethyl propionate 0.84
    nitromethane 39.23
    1,2-diethoxyethane 2.02
    benzonitrile 1.37
    trioctyl phosphate 0.78
    1-bromopropane 0.26
    gamma-valerolactone 30.53
    n-decanol 0.43
    triethyl phosphate 0.75
    4-methyl-2-pentanol 0.13
    propionitrile 0.62
    vinylene carbonate 7.06
    1,1,2-trichlorotrifluoroethane 26.04
    DMS 2.45
    cumene 0.12
    2-octanol 0.37
    2-hexanone 0.82
    octyl acetate 0.98
    limonene 0.21
    1,2-dimethoxyethane 7.63
    ethyl orthosilicate 0.64
    tributyl phosphate 0.63
    diacetone alcohol 2.58
    N,N-dimethylaniline 0.87
    acrylonitrile 2.02
    aniline 0.84
    1,3-propanediol 2.94
    bromobenzene 0.53
    dibromomethane 1.04
    1,1,2,2-tetrachloroethane 2.8
    2-methyl-cyclohexyl acetate 0.89
    tetrabutyl urea 1.18
    diisobutyl methanol 0.14
    2-phenylethanol 1.51
    styrene 0.22
    dioctyl adipate 1.39
    dimethyl sulfate 13.71
    ethyl butyrate 0.8
    methyl lactate 6.18
    butyl lactate 2.95
    diethyl carbonate 0.58
    propanediol butyl ether 6.84
    triethyl orthoformate 0.97
    p-tert-butyltoluene 0.18
    methyl 4-tert-butylbenzoate 4.0
    morpholine 6.13
    tert-butylamine 0.07
    n-dodecanol 0.24
    dimethoxymethane 12.79
    ethylene carbonate 3.7
    cyrene 10.72
    2-ethoxyethyl acetate 6.09
    2-ethylhexyl acetate 0.55
    1,2,4-trichlorobenzene 1.3
    4-methylpyridine 2.14
    dibutyl ether 0.36
    2,6-dimethyl-4-heptanol 0.14
    DEF 3.23
    dimethyl isosorbide 9.71
    tetrachloroethylene 2.42
    eugenol 4.7
    triacetin 5.89
    span 80 4.77
    1,4-butanediol 1.5
    1,1-dichloroethane 0.6
    2-methyl-1-pentanol 0.24
    methyl formate 13.7
    2-methyl-1-butanol 0.24
    n-decane 0.04
    butyronitrile 0.43
    3,7-dimethyl-1-octanol 0.36
    1-chlorooctane 0.19
    1-chlorotetradecane 0.06
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 0.63
    tetrahydropyran 1.16
    tert-amyl methyl ether 0.29
    2,5,8-trioxanonane 10.33
    1-hexene 0.04
    2-isopropoxyethanol 2.86
    2,2,2-trifluoroethanol 11.01
    methyl butyrate 1.12

    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