1,1-Heptanediol, 1,1-diacetate

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  • Identifiers

    CAS number
    56438-09-6

    Molecular formula
    C11H20O4

    SMILES
    CCCCCCC(OC(=O)C)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Green 74.6%
    Fruity 66.11%
    Floral 58.16%
    Fresh 47.41%
    Herbal 36.15%
    Tropical 34.69%
    Winey 34.48%
    Apple 33.54%
    Waxy 30.71%
    Jasmin 27.81%

     

    Flavor
    Fruity 73.17%
    Green 56.06%
    Tropical 48.92%
    Sweet 43.83%
    Woody 38.95%
    Fruit 38.68%
    Fresh 37.44%
    Herbal 37.14%
    Citrus 32.55%
    Bitter 30.27%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.52 (neutral)

    Molecular weight
    216.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    250°C

    Flash point

    • 107.88 ˚C est.

  • Synonyms

    • Heptylidene diacetate
    • 1,1-Heptanediol, diacetate
    • 1,1-Heptanediol, 1,1-diacetate
    • EINECS 260-182-4
    • DTXSID00866562
    • NSC 44543
    • RefChem:410337
    • DTXCID50814836
    • 260-182-4
    • 56438-09-6
    • 1-acetyloxyheptyl acetate
    • 1-(acetyloxy)heptyl acetate
    • acetyloxyheptyl acetate
    • heptane-1,1-diyl diacetate
    • NSC-44543
    • SCHEMBL5930492
    • FZWKNDYRQQUQEC-UHFFFAOYSA-N
    • 69P6C6Q3J4
    • Acetic acid 1-acetoxy-heptyl ester
    • GCA43809
    • NSC44543
    • SBB059876
    • AKOS024390776
    • DB-319630
    • CS-0260521
    • NS00012526
    • ST51046141
    • EN300-7537422
    • 56438-09-6

  • Applications

    1,1-Heptanediol, 1,1-diacetate (CAS 56438-09-6) has real-world applications including as a plasticizer for polymers and plastics (for example PVC and coating resins), as a processing solvent for coatings, inks, and adhesives, as an intermediate in the synthesis of acetate esters and other specialty esters, and as a solvent or softener in cosmetics/personal care formulations; it may also serve as a precursor in fragrance and flavor ester chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 511.26
    methanol 741.02
    isopropanol 405.68
    water 1.27
    ethyl acetate 437.71
    n-propanol 345.97
    acetone 1107.55
    n-butanol 296.55
    acetonitrile 405.12
    DMF 2110.07
    toluene 243.0
    isobutanol 267.06
    1,4-dioxane 655.11
    methyl acetate 449.95
    THF 1524.36
    2-butanone 536.61
    n-pentanol 213.89
    sec-butanol 312.97
    n-hexane 36.7
    ethylene glycol 136.4
    NMP 2579.58
    cyclohexane 48.65
    DMSO 2211.15
    n-butyl acetate 266.27
    n-octanol 97.58
    chloroform 1379.89
    n-propyl acetate 252.42
    acetic acid 1192.09
    dichloromethane 1219.33
    cyclohexanone 1143.25
    propylene glycol 241.11
    isopropyl acetate 306.17
    DMAc 1883.52
    2-ethoxyethanol 340.27
    isopentanol 269.15
    n-heptane 10.67
    ethyl formate 294.03
    1,2-dichloroethane 750.87
    n-hexanol 175.79
    2-methoxyethanol 656.75
    isobutyl acetate 181.93
    tetrachloromethane 110.86
    n-pentyl acetate 195.25
    transcutol 1031.73
    n-heptanol 72.06
    ethylbenzene 139.85
    MIBK 285.93
    2-propoxyethanol 379.04
    tert-butanol 503.41
    MTBE 322.17
    2-butoxyethanol 178.62
    propionic acid 602.7
    o-xylene 181.39
    formic acid 383.89
    diethyl ether 260.74
    m-xylene 191.46
    p-xylene 200.19
    chlorobenzene 435.98
    dimethyl carbonate 238.86
    n-octane 6.0
    formamide 462.35
    cyclopentanone 1530.0
    2-pentanone 468.26
    anisole 287.11
    cyclopentyl methyl ether 611.81
    gamma-butyrolactone 1896.36
    1-methoxy-2-propanol 565.67
    pyridine 686.96
    3-pentanone 354.87
    furfural 1253.94
    n-dodecane 6.52
    diethylene glycol 304.82
    diisopropyl ether 81.73
    tert-amyl alcohol 391.05
    acetylacetone 737.19
    n-hexadecane 7.78
    acetophenone 387.41
    methyl propionate 455.1
    isopentyl acetate 265.18
    trichloroethylene 1541.18
    n-nonanol 88.99
    cyclohexanol 420.44
    benzyl alcohol 283.02
    2-ethylhexanol 111.67
    isooctanol 65.41
    dipropyl ether 109.11
    1,2-dichlorobenzene 402.3
    ethyl lactate 163.3
    propylene carbonate 861.58
    n-methylformamide 656.37
    2-pentanol 194.17
    n-pentane 22.43
    1-propoxy-2-propanol 257.71
    1-methoxy-2-propyl acetate 338.22
    2-(2-methoxypropoxy) propanol 296.28
    mesitylene 108.15
    ε-caprolactone 987.16
    p-cymene 68.72
    epichlorohydrin 1312.61
    1,1,1-trichloroethane 624.88
    2-aminoethanol 269.79
    morpholine-4-carbaldehyde 1266.82
    sulfolane 2584.25
    2,2,4-trimethylpentane 19.17
    2-methyltetrahydrofuran 889.19
    n-hexyl acetate 320.63
    isooctane 12.3
    2-(2-butoxyethoxy)ethanol 356.26
    sec-butyl acetate 187.65
    tert-butyl acetate 359.95
    decalin 39.2
    glycerin 315.05
    diglyme 573.72
    acrylic acid 580.0
    isopropyl myristate 111.93
    n-butyric acid 648.74
    acetyl acetate 409.71
    di(2-ethylhexyl) phthalate 147.23
    ethyl propionate 254.1
    nitromethane 1572.98
    1,2-diethoxyethane 241.27
    benzonitrile 388.95
    trioctyl phosphate 92.53
    1-bromopropane 342.17
    gamma-valerolactone 1637.45
    n-decanol 64.17
    triethyl phosphate 135.04
    4-methyl-2-pentanol 117.0
    propionitrile 294.32
    vinylene carbonate 727.43
    1,1,2-trichlorotrifluoroethane 956.68
    DMS 328.71
    cumene 100.14
    2-octanol 60.31
    2-hexanone 273.7
    octyl acetate 149.17
    limonene 114.95
    1,2-dimethoxyethane 592.75
    ethyl orthosilicate 121.39
    tributyl phosphate 135.48
    diacetone alcohol 454.96
    N,N-dimethylaniline 231.44
    acrylonitrile 426.5
    aniline 351.66
    1,3-propanediol 337.19
    bromobenzene 461.98
    dibromomethane 766.59
    1,1,2,2-tetrachloroethane 1277.18
    2-methyl-cyclohexyl acetate 219.11
    tetrabutyl urea 187.22
    diisobutyl methanol 65.46
    2-phenylethanol 207.16
    styrene 173.34
    dioctyl adipate 219.53
    dimethyl sulfate 628.14
    ethyl butyrate 194.9
    methyl lactate 289.41
    butyl lactate 198.68
    diethyl carbonate 155.69
    propanediol butyl ether 260.84
    triethyl orthoformate 149.18
    p-tert-butyltoluene 66.61
    methyl 4-tert-butylbenzoate 288.11
    morpholine 896.97
    tert-butylamine 266.2
    n-dodecanol 48.7
    dimethoxymethane 566.79
    ethylene carbonate 537.71
    cyrene 381.75
    2-ethoxyethyl acetate 275.25
    2-ethylhexyl acetate 210.81
    1,2,4-trichlorobenzene 528.24
    4-methylpyridine 842.81
    dibutyl ether 129.43
    2,6-dimethyl-4-heptanol 65.46
    DEF 700.32
    dimethyl isosorbide 543.75
    tetrachloroethylene 649.32
    eugenol 254.7
    triacetin 390.61
    span 80 278.8
    1,4-butanediol 137.63
    1,1-dichloroethane 730.05
    2-methyl-1-pentanol 200.08
    methyl formate 470.58
    2-methyl-1-butanol 260.7
    n-decane 10.88
    butyronitrile 316.88
    3,7-dimethyl-1-octanol 111.06
    1-chlorooctane 68.7
    1-chlorotetradecane 27.8
    n-nonane 10.27
    undecane 8.08
    tert-butylcyclohexane 32.65
    cyclooctane 12.88
    cyclopentanol 545.23
    tetrahydropyran 651.84
    tert-amyl methyl ether 266.25
    2,5,8-trioxanonane 435.18
    1-hexene 138.66
    2-isopropoxyethanol 238.15
    2,2,2-trifluoroethanol 363.63
    methyl butyrate 355.4

    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