Heptanal glyceryl acetals

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  • Identifiers

    CAS number
    72854-42-3

    Molecular formula
    C10H20O3

    SMILES
    CCCCCCCOCC(=O)CO

  • Odor profile

    Fragrance
    Sweet 72.21%
    Green 70.59%
    Oily 54.08%
    Herbal 50.71%
    Fruity 50.03%
    Fresh 49.35%
    Earthy 47.28%
    Mushroom 45.99%
    Floral 41.49%
    Fatty 34.11%

     

    Flavor
    Sweet 44.21%
    Waxy 36.61%
    Fatty 36.34%
    Oily 35.01%
    Mushroom 32.6%
    Fruity 30.8%
    Green 29.24%
    Musty 28.41%
    Creamy 27.76%
    Earthy 26.89%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    7.5 (neutral)

    Molecular weight
    188.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    262°C

    Flash point

    • 128.82 ˚C est.

  • Synonyms

    • Heptanal glyceryl acetals
    • Heptanal, cyclic acetal with glycerol
    • Heptanal, cyclic acetal with 1,2,3-propanetriol
    • EINECS 276-947-0
    • 72854-42-3
    • 5I30XVD432
    • UNII-5I30XVD432
    • SCHEMBL3505858
    • DTXSID101068343
    • 1-heptyloxy-3-hydroxypropan-2-one
    • NS00125139
    • HEPTANAL GLYCERYL ACETAL (MIXED 1,2 AND 1,3 ACETALS) [FHFI]
    • MIXTURE OF 2-HEXYL-4-HYDROXYMETHYL-1,3-DIOXOLANE AND 2-HEXYL-5-HYDROXY-1,3-DIOXANE

  • Applications

    Chemical name: Heptanal glyceryl acetals; CAS number: 72854-42-3. This compound is primarily used in perfumery as an odorant and fragrance intermediate, contributing aldehydic notes and, in some blends, acting as a fixative. It is also encountered in cosmetics and personal care formulations as a fragrance ingredient or odor carrier, subject to formulation limits and regulations. In household products, it may be included to impart or stabilize aromatic profiles. In coatings and inks, it can be used as a fragrance additive or processing aid to impart scent. In industrial manufacturing, it may be evaluated as an intermediate in fragrance chemistry and related synthesis steps. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3657.76
    methanol 6092.79
    isopropanol 2377.4
    water 1.32
    ethyl acetate 1568.7
    n-propanol 2311.66
    acetone 3046.75
    n-butanol 1902.21
    acetonitrile 1295.27
    DMF 1786.46
    toluene 168.93
    isobutanol 1483.74
    1,4-dioxane 1433.1
    methyl acetate 1026.39
    THF 2211.5
    2-butanone 1337.02
    n-pentanol 1038.76
    sec-butanol 1488.78
    n-hexane 67.26
    ethylene glycol 676.69
    NMP 1012.57
    cyclohexane 160.33
    DMSO 5833.92
    n-butyl acetate 968.54
    n-octanol 238.17
    chloroform 1384.41
    n-propyl acetate 995.44
    acetic acid 2557.77
    dichloromethane 1709.81
    cyclohexanone 1925.22
    propylene glycol 891.11
    isopropyl acetate 764.74
    DMAc 872.35
    2-ethoxyethanol 1598.69
    isopentanol 1392.26
    n-heptane 49.44
    ethyl formate 930.22
    1,2-dichloroethane 1485.88
    n-hexanol 861.78
    2-methoxyethanol 3270.55
    isobutyl acetate 476.77
    tetrachloromethane 233.99
    n-pentyl acetate 424.68
    transcutol 3532.19
    n-heptanol 264.99
    ethylbenzene 123.54
    MIBK 652.32
    2-propoxyethanol 1247.45
    tert-butanol 2480.42
    MTBE 961.25
    2-butoxyethanol 613.02
    propionic acid 1388.21
    o-xylene 148.17
    formic acid 888.28
    diethyl ether 947.74
    m-xylene 159.74
    p-xylene 161.78
    chlorobenzene 348.56
    dimethyl carbonate 217.12
    n-octane 17.8
    formamide 1369.75
    cyclopentanone 1787.4
    2-pentanone 1341.08
    anisole 310.84
    cyclopentyl methyl ether 982.18
    gamma-butyrolactone 1757.46
    1-methoxy-2-propanol 2067.86
    pyridine 928.42
    3-pentanone 627.78
    furfural 1315.95
    n-dodecane 11.64
    diethylene glycol 1096.97
    diisopropyl ether 229.96
    tert-amyl alcohol 1467.5
    acetylacetone 1219.91
    n-hexadecane 13.57
    acetophenone 383.13
    methyl propionate 872.39
    isopentyl acetate 742.71
    trichloroethylene 2154.54
    n-nonanol 192.83
    cyclohexanol 1342.7
    benzyl alcohol 428.71
    2-ethylhexanol 430.46
    isooctanol 226.14
    dipropyl ether 446.49
    1,2-dichlorobenzene 358.74
    ethyl lactate 362.36
    propylene carbonate 874.06
    n-methylformamide 1415.05
    2-pentanol 1098.09
    n-pentane 63.94
    1-propoxy-2-propanol 993.7
    1-methoxy-2-propyl acetate 678.76
    2-(2-methoxypropoxy) propanol 458.55
    mesitylene 119.8
    ε-caprolactone 1347.19
    p-cymene 112.86
    epichlorohydrin 1946.25
    1,1,1-trichloroethane 968.5
    2-aminoethanol 1475.21
    morpholine-4-carbaldehyde 1194.01
    sulfolane 2115.24
    2,2,4-trimethylpentane 40.39
    2-methyltetrahydrofuran 1557.61
    n-hexyl acetate 512.43
    isooctane 32.19
    2-(2-butoxyethoxy)ethanol 731.77
    sec-butyl acetate 510.17
    tert-butyl acetate 766.78
    decalin 54.48
    glycerin 1021.21
    diglyme 1465.66
    acrylic acid 916.67
    isopropyl myristate 156.04
    n-butyric acid 2290.17
    acetyl acetate 700.41
    di(2-ethylhexyl) phthalate 155.71
    ethyl propionate 640.5
    nitromethane 3145.22
    1,2-diethoxyethane 841.74
    benzonitrile 487.72
    trioctyl phosphate 126.71
    1-bromopropane 668.75
    gamma-valerolactone 2062.37
    n-decanol 128.53
    triethyl phosphate 205.47
    4-methyl-2-pentanol 444.24
    propionitrile 941.21
    vinylene carbonate 712.68
    1,1,2-trichlorotrifluoroethane 1626.35
    DMS 327.52
    cumene 100.7
    2-octanol 170.32
    2-hexanone 831.07
    octyl acetate 198.05
    limonene 214.49
    1,2-dimethoxyethane 1789.17
    ethyl orthosilicate 213.39
    tributyl phosphate 176.53
    diacetone alcohol 1047.64
    N,N-dimethylaniline 198.24
    acrylonitrile 1069.38
    aniline 438.48
    1,3-propanediol 1980.71
    bromobenzene 321.08
    dibromomethane 1091.62
    1,1,2,2-tetrachloroethane 1736.99
    2-methyl-cyclohexyl acetate 370.29
    tetrabutyl urea 213.47
    diisobutyl methanol 241.06
    2-phenylethanol 372.77
    styrene 167.73
    dioctyl adipate 268.99
    dimethyl sulfate 415.22
    ethyl butyrate 599.86
    methyl lactate 469.43
    butyl lactate 409.8
    diethyl carbonate 327.78
    propanediol butyl ether 611.24
    triethyl orthoformate 349.61
    p-tert-butyltoluene 105.76
    methyl 4-tert-butylbenzoate 311.18
    morpholine 2265.15
    tert-butylamine 1139.19
    n-dodecanol 91.9
    dimethoxymethane 990.93
    ethylene carbonate 660.19
    cyrene 394.15
    2-ethoxyethyl acetate 552.69
    2-ethylhexyl acetate 492.11
    1,2,4-trichlorobenzene 410.31
    4-methylpyridine 763.91
    dibutyl ether 331.87
    2,6-dimethyl-4-heptanol 241.06
    DEF 1172.8
    dimethyl isosorbide 676.68
    tetrachloroethylene 1191.1
    eugenol 328.28
    triacetin 472.13
    span 80 434.81
    1,4-butanediol 684.32
    1,1-dichloroethane 1122.1
    2-methyl-1-pentanol 747.16
    methyl formate 826.71
    2-methyl-1-butanol 1153.13
    n-decane 22.83
    butyronitrile 1168.38
    3,7-dimethyl-1-octanol 259.87
    1-chlorooctane 131.47
    1-chlorotetradecane 41.14
    n-nonane 24.29
    undecane 15.06
    tert-butylcyclohexane 49.12
    cyclooctane 39.79
    cyclopentanol 1371.99
    tetrahydropyran 1776.74
    tert-amyl methyl ether 587.33
    2,5,8-trioxanonane 836.01
    1-hexene 290.06
    2-isopropoxyethanol 941.52
    2,2,2-trifluoroethanol 596.67
    methyl butyrate 1057.91

    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