Anhydroenneaheptitol

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  • Identifiers

    CAS number
    4744-47-2

    Molecular formula
    C9H18O6

    SMILES
    C1C(C(C(CO1)(CO)CO)O)(CO)CO

    Safety labels

  • Odor profile

    Fragrance
    Odorless 46.48%
    Sweet 45.22%
    Alcoholic 31.41%
    Fruity 25.68%
    Mint 22.6%
    Bitter 20.22%
    Oily 20.1%
    Cooling 18.87%
    Ethereal 18.33%
    Camphoreous 18.08%

     

    Flavor
    Sweet 59.49%
    Bitter 51.26%
    Odorless 37.5%
    Sweet-like 27.28%
    Fatty 23.71%
    Alcoholic 22.44%
    Cauliflower 21.82%
    Musty 21.8%
    Very slight 21.7%
    Soup 20.65%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.7

    pKa est.
    5.4 (weak acid)

    Molecular weight
    222.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    864°C

    Flash point

    • 233.17 ˚C est.

  • Synonyms

    • Anhydroenneaheptitol
    • Enneaheptitol, anhydro-
    • 3,3,5,5-Tetramethylol-4-hydroxypyran
    • UNII-35JWE2OMU7
    • 35JWE2OMU7
    • 2H-Pyran-3,3,5,5(4H,6H)-tetramethanol, 4-hydroxy-
    • 4-Hydroxy-3,3,5,5-tetrakis(hydroxymethyl)tetrahydropyran
    • EINECS 225-259-9
    • NSC 76094
    • NSC-76094
    • Tetrahydro-3,3,5,5-tetrakis(hydroxymethyl)pyran-4-ol
    • DTXSID6052118
    • 3,3,5,5-Tetrakis(hydroxymethyl)-4-hydroxy-tetrahydropyran
    • RefChem:112770
    • DTXCID8030687
    • 4744-47-2
    • 3,3,5,5-tetrakis(hydroxymethyl)oxan-4-ol
    • NSC76094
    • SCHEMBL5191481
    • LCOOMOSZMKFHOC-UHFFFAOYSA-N
    • 3,5,5-Tetramethylol-4-hydroxypyran
    • AKOS024323265
    • NS00031690
    • Tetra-(hydroxymethyl)-4-hydroxytetrahydropyran
    • 2H-Pyran-3,5,5(4H,6H)-tetramethanol, 4-hydroxy-
    • 4-Hydroxy-2H-pyran-3,3,5,5,(4H,6H)-tetramethanol
    • Q27256472
    • 3,5,5-Tetrakis(hydroxymethyl)-4-hydroxy-tetrahydropyran
    • 4-Hydroxy-3,5,5-tetrakis(hydroxymethyl)tetrahydropyran
    • 4744-47-2

  • Applications

    Anhydroenneaheptitol (CAS 4744-47-2) is typically considered an industrial polyol, primarily used as an intermediate in the synthesis of polymers and coatings, and as a building block for polyol systems used in plastics and adhesives. It can act as a plasticizer or crosslinking agent in certain polymers, helping improve flexibility and final product durability. In cosmetics and personal care, it may be used as a humectant and formulation stabilizer, and in household products as an ingredient to retain moisture and soften textures. In industrial manufacturing, it can function as a solvent or processing aid and blending component to optimize viscosity and processability of formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.2
    methanol 17.4
    isopropanol 2.3
    water 87.65
    ethyl acetate 1.25
    n-propanol 3.13
    acetone 1.12
    n-butanol 2.35
    acetonitrile 0.74
    DMF 50.46
    toluene 0.32
    isobutanol 2.07
    1,4-dioxane 5.04
    methyl acetate 1.01
    THF 6.71
    2-butanone 1.22
    n-pentanol 1.43
    sec-butanol 1.97
    n-hexane 0.17
    ethylene glycol 32.22
    NMP 68.43
    cyclohexane 0.39
    DMSO 85.23
    n-butyl acetate 0.96
    n-octanol 1.53
    chloroform 1.57
    n-propyl acetate 0.75
    acetic acid 7.41
    dichloromethane 1.59
    cyclohexanone 4.19
    propylene glycol 16.96
    isopropyl acetate 1.15
    DMAc 33.23
    2-ethoxyethanol 9.85
    isopentanol 1.71
    n-heptane 0.5
    ethyl formate 1.6
    1,2-dichloroethane 1.18
    n-hexanol 2.08
    2-methoxyethanol 24.97
    isobutyl acetate 0.54
    tetrachloromethane 0.76
    n-pentyl acetate 1.08
    transcutol 6.85
    n-heptanol 2.1
    ethylbenzene 0.36
    MIBK 1.53
    2-propoxyethanol 10.15
    tert-butanol 2.63
    MTBE 0.85
    2-butoxyethanol 5.94
    propionic acid 4.79
    o-xylene 0.72
    formic acid 53.85
    diethyl ether 0.92
    m-xylene 0.66
    p-xylene 0.44
    chlorobenzene 0.38
    dimethyl carbonate 3.68
    n-octane 0.23
    formamide 39.6
    cyclopentanone 6.59
    2-pentanone 1.43
    anisole 0.77
    cyclopentyl methyl ether 3.27
    gamma-butyrolactone 12.37
    1-methoxy-2-propanol 16.6
    pyridine 1.62
    3-pentanone 1.39
    furfural 11.45
    n-dodecane 0.13
    diethylene glycol 22.82
    diisopropyl ether 0.53
    tert-amyl alcohol 2.37
    acetylacetone 2.59
    n-hexadecane 0.14
    acetophenone 1.77
    methyl propionate 2.95
    isopentyl acetate 0.93
    trichloroethylene 1.97
    n-nonanol 1.49
    cyclohexanol 3.42
    benzyl alcohol 2.05
    2-ethylhexanol 1.33
    isooctanol 1.66
    dipropyl ether 1.45
    1,2-dichlorobenzene 0.81
    ethyl lactate 4.12
    propylene carbonate 5.57
    n-methylformamide 19.14
    2-pentanol 1.55
    n-pentane 0.24
    1-propoxy-2-propanol 6.25
    1-methoxy-2-propyl acetate 3.69
    2-(2-methoxypropoxy) propanol 4.88
    mesitylene 0.71
    ε-caprolactone 5.21
    p-cymene 0.83
    epichlorohydrin 5.8
    1,1,1-trichloroethane 0.61
    2-aminoethanol 22.23
    morpholine-4-carbaldehyde 35.99
    sulfolane 48.77
    2,2,4-trimethylpentane 0.19
    2-methyltetrahydrofuran 2.86
    n-hexyl acetate 1.37
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 5.65
    sec-butyl acetate 0.63
    tert-butyl acetate 1.54
    decalin 0.25
    glycerin 58.23
    diglyme 9.57
    acrylic acid 7.7
    isopropyl myristate 0.56
    n-butyric acid 3.82
    acetyl acetate 1.09
    di(2-ethylhexyl) phthalate 1.48
    ethyl propionate 1.21
    nitromethane 8.16
    1,2-diethoxyethane 1.18
    benzonitrile 1.08
    trioctyl phosphate 1.33
    1-bromopropane 0.55
    gamma-valerolactone 15.44
    n-decanol 1.06
    triethyl phosphate 1.79
    4-methyl-2-pentanol 1.22
    propionitrile 0.98
    vinylene carbonate 5.13
    1,1,2-trichlorotrifluoroethane 21.74
    DMS 1.85
    cumene 0.42
    2-octanol 1.15
    2-hexanone 0.77
    octyl acetate 0.82
    limonene 1.22
    1,2-dimethoxyethane 6.43
    ethyl orthosilicate 1.52
    tributyl phosphate 1.08
    diacetone alcohol 5.42
    N,N-dimethylaniline 1.69
    acrylonitrile 1.8
    aniline 1.24
    1,3-propanediol 15.01
    bromobenzene 0.31
    dibromomethane 0.94
    1,1,2,2-tetrachloroethane 2.69
    2-methyl-cyclohexyl acetate 1.4
    tetrabutyl urea 2.17
    diisobutyl methanol 1.28
    2-phenylethanol 2.1
    styrene 0.27
    dioctyl adipate 1.1
    dimethyl sulfate 14.41
    ethyl butyrate 1.24
    methyl lactate 13.36
    butyl lactate 2.9
    diethyl carbonate 0.93
    propanediol butyl ether 7.09
    triethyl orthoformate 1.56
    p-tert-butyltoluene 0.93
    methyl 4-tert-butylbenzoate 4.48
    morpholine 8.22
    tert-butylamine 1.32
    n-dodecanol 0.76
    dimethoxymethane 11.0
    ethylene carbonate 3.55
    cyrene 17.87
    2-ethoxyethyl acetate 1.63
    2-ethylhexyl acetate 0.78
    1,2,4-trichlorobenzene 1.11
    4-methylpyridine 1.26
    dibutyl ether 0.6
    2,6-dimethyl-4-heptanol 1.28
    DEF 6.62
    dimethyl isosorbide 10.42
    tetrachloroethylene 2.59
    eugenol 4.56
    triacetin 2.75
    span 80 5.4
    1,4-butanediol 7.57
    1,1-dichloroethane 0.52
    2-methyl-1-pentanol 1.14
    methyl formate 9.44
    2-methyl-1-butanol 1.83
    n-decane 0.23
    butyronitrile 0.83
    3,7-dimethyl-1-octanol 1.23
    1-chlorooctane 0.52
    1-chlorotetradecane 0.23
    n-nonane 0.23
    undecane 0.17
    tert-butylcyclohexane 0.2
    cyclooctane 0.34
    cyclopentanol 4.57
    tetrahydropyran 1.94
    tert-amyl methyl ether 1.3
    2,5,8-trioxanonane 7.6
    1-hexene 0.26
    2-isopropoxyethanol 4.57
    2,2,2-trifluoroethanol 12.61
    methyl butyrate 1.47

    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