An inositol

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  • Identifiers

    CAS number
    87-89-8

    Molecular formula
    C6H12O6

    SMILES
    C1(C(C(C(C(C1O)O)O)O)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 63.08%
    Sweet 47.16%
    Woody 33.62%
    Caramellic 28.12%
    Burnt 22.6%
    Phenolic 22.12%
    Smoky 20.78%
    Spicy 16.09%
    Balsamic 15.15%
    Vanilla 14.95%

     

    Flavor
    Sweet 85.06%
    Odorless 55.81%
    Bitter 46.74%
    Sweet-like 28.74%
    Very slight 21.63%
    Cauliflower 20.91%
    Vanilla 20.3%
    Soup 19.93%
    Mentholic 19.88%
    Fenugreek 19.73%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -3.7

    pKa est.
    6.17 (neutral)

    Molecular weight
    180.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    901°C

    Flash point

    • 225.54 ˚C est.

  • Synonyms

    • an inositol
    • RefChem:1076961
    • inositol
    • myo-inositol
    • Scyllo-inositol
    • Muco-Inositol
    • epi-Inositol
    • Allo-inositol
    • i-Inositol
    • 87-89-8
    • D-chiro-Inositol
    • meso-Inositol
    • 643-12-9
    • Neo-inositol
    • 488-59-5
    • D-(+)-chiro-Inositol
    • 1D-Chiro-inositol
    • 1L-Chiro-inositol
    • cis-Inositol
    • cyclohexane-1,2,3,4,5,6-hexol
    • 6917-35-7
    • Myoinositol
    • Scyllitol
    • Cyclohexane-1,2,3,4,5,6-hexaol
    • 488-58-4
    • 551-72-4
    • Quercinitol
    • Cocositol
    • 41546-34-3
    • Meat sugar
    • Dambose
    • Inosital
    • Myoinosite
    • 643-10-7
    • mesoinositol
    • Phaseomannite
    • Inositene
    • Inositina
    • Inosite
    • L-chiro-Inositol
    • chiro-inositol
    • Iso-inositol
    • Mesoinosit
    • Mesoinosite
    • Phaseomannitol
    • Mesovit
    • Scyllite
    • Mesol
    • Nucite
    • Cyclohexitol
    • 488-55-1
    • Inositol, myo-
    • D-chiro Inositol
    • Cyclohexanehexol
    • d-Inositol
    • 488-54-0
    • D-myo-Inositol
    • Inositol, meso-
    • cis-1,2,3,5-trans-4,6-Cyclohexanehexol
    • L-(-)-chiro-Inositol
    • L-myo-Inositol
    • Bios I
    • alloinositol
    • neoinositol
    • Levoinositol
    • Insitolum
    • Isoinositol
    • (-)-Inositol
    • 576-63-6
    • L-Inositol
    • Inositol, allo-
    • Inositol, muco-
    • Inositol, neo-
    • Inositol, i-
    • Inositol, scyllo-
    • Inositol (VAN)
    • (1R,2R,3S,4S,5S,6S)-Cyclohexane-1,2,3,4,5,6-hexaol
    • Hexahydroxycyclohexane
    • scyllo-Cyclohexanehexol
    • ELND005
    • 1D-myo-Inositol
    • 1L-myo-Inositol
    • Inositol, cis-
    • Inositol, epi-
    • (1R,2R,3S,4R,5r,6S)-cyclohexane-1,2,3,4,5,6-hexaol
    • epi-Cyclohexanehexol
    • (+)-Inositol
    • (-)-chiro-Inositol
    • (1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol
    • Rat antispectacled eye factor
    • MFCD00272608
    • Matezodambose
    • CCRIS 6745
    • 1,2,3,5-trans-4,6-Cyclohexanehexol, cis-
    • 38876-99-2
    • AZD 103
    • Chiro-inositol, (-)-
    • Inositol, myo
    • (1r,2R,3S,4r,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol
    • 1,2,3,4,5,6-Cyclohexanehexol
    • MFCD00065455
    • (1R,2R,3R,4R,5S,6S)-Cyclohexane-1,2,3,4,5,6-hexaol
    • (1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol
    • (1R,2R,3R,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexaol
    • 1-L-chiro-Inositol
    • Inositol, D-chiro-
    • (+)-Chiro-Inositol
    • AI3-16111
    • J101.890F
    • J101.891D
    • NSC8101
    • 1,3,5/2,4,6-cyclohexanehexol
    • 1,2,3,5/4,6-Cyclohexanehexol
    • NSC 8101
    • NSC-8101
    • Chiro-inositol, (+)-
    • (1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol
    • 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE
    • MFCD00077932
    • NSC-25142
    • NSC-55551
    • NSC404118
    • MI
    • myo-Inositol;meso-Inositol
    • 1,2,3,4,5,6-Hexahydroxycyclohexane
    • NSC 404118
    • NSC-404118
    • 87-89-8

  • Applications

    An inositol (myo-inositol), CAS 87-89-8, is used as a polyol and building block across several sectors: in cosmetics/personal care as a conditioning agent and humectant to aid hydration of skin and hair; in nutraceuticals/pharmaceuticals as a dietary supplement ingredient; in biochemical research and drug development as a reagent and precursor for the synthesis of phosphoinositides and related inositol phosphates involved in lipid signaling pathways; in industrial manufacturing and polymers as a polyol component for specialty polymers and plastics formulations; and it may be evaluated as an intermediate for the preparation of more complex inositol-derived compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.29
    methanol 0.53
    isopropanol 0.14
    water 108.93
    ethyl acetate 0.1
    n-propanol 0.2
    acetone 0.08
    n-butanol 0.15
    acetonitrile 0.05
    DMF 2.2
    toluene 0.01
    isobutanol 0.11
    1,4-dioxane 0.32
    methyl acetate 0.07
    THF 0.37
    2-butanone 0.09
    n-pentanol 0.09
    sec-butanol 0.18
    n-hexane 0.03
    ethylene glycol 4.77
    NMP 5.81
    cyclohexane 0.07
    DMSO 16.22
    n-butyl acetate 0.13
    n-octanol 0.24
    chloroform 0.04
    n-propyl acetate 0.05
    acetic acid 1.0
    dichloromethane 0.04
    cyclohexanone 0.24
    propylene glycol 1.88
    isopropyl acetate 0.09
    DMAc 2.63
    2-ethoxyethanol 0.92
    isopentanol 0.12
    n-heptane 0.16
    ethyl formate 0.09
    1,2-dichloroethane 0.04
    n-hexanol 0.28
    2-methoxyethanol 2.26
    isobutyl acetate 0.02
    tetrachloromethane 0.07
    n-pentyl acetate 0.12
    transcutol 1.82
    n-heptanol 0.37
    ethylbenzene 0.02
    MIBK 0.09
    2-propoxyethanol 1.49
    tert-butanol 0.21
    MTBE 0.06
    2-butoxyethanol 1.16
    propionic acid 0.45
    o-xylene 0.04
    formic acid 12.64
    diethyl ether 0.08
    m-xylene 0.03
    p-xylene 0.02
    chlorobenzene 0.01
    dimethyl carbonate 0.2
    n-octane 0.07
    formamide 7.31
    cyclopentanone 0.34
    2-pentanone 0.1
    anisole 0.03
    cyclopentyl methyl ether 0.24
    gamma-butyrolactone 0.59
    1-methoxy-2-propanol 1.55
    pyridine 0.07
    3-pentanone 0.12
    furfural 0.63
    n-dodecane 0.03
    diethylene glycol 4.88
    diisopropyl ether 0.06
    tert-amyl alcohol 0.29
    acetylacetone 0.2
    n-hexadecane 0.03
    acetophenone 0.07
    methyl propionate 0.19
    isopentyl acetate 0.1
    trichloroethylene 0.05
    n-nonanol 0.22
    cyclohexanol 0.31
    benzyl alcohol 0.08
    2-ethylhexanol 0.2
    isooctanol 0.25
    dipropyl ether 0.23
    1,2-dichlorobenzene 0.02
    ethyl lactate 0.32
    propylene carbonate 0.29
    n-methylformamide 0.98
    2-pentanol 0.14
    n-pentane 0.04
    1-propoxy-2-propanol 1.2
    1-methoxy-2-propyl acetate 0.43
    2-(2-methoxypropoxy) propanol 0.95
    mesitylene 0.05
    ε-caprolactone 0.34
    p-cymene 0.09
    epichlorohydrin 0.2
    1,1,1-trichloroethane 0.02
    2-aminoethanol 2.39
    morpholine-4-carbaldehyde 3.6
    sulfolane 4.73
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 0.21
    n-hexyl acetate 0.14
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 1.29
    sec-butyl acetate 0.04
    tert-butyl acetate 0.12
    decalin 0.03
    glycerin 10.95
    diglyme 1.76
    acrylic acid 0.72
    isopropyl myristate 0.06
    n-butyric acid 0.32
    acetyl acetate 0.08
    di(2-ethylhexyl) phthalate 0.12
    ethyl propionate 0.08
    nitromethane 0.64
    1,2-diethoxyethane 0.19
    benzonitrile 0.03
    trioctyl phosphate 0.16
    1-bromopropane 0.03
    gamma-valerolactone 0.88
    n-decanol 0.16
    triethyl phosphate 0.25
    4-methyl-2-pentanol 0.11
    propionitrile 0.04
    vinylene carbonate 0.18
    1,1,2-trichlorotrifluoroethane 1.94
    DMS 0.17
    cumene 0.03
    2-octanol 0.22
    2-hexanone 0.05
    octyl acetate 0.09
    limonene 0.14
    1,2-dimethoxyethane 0.49
    ethyl orthosilicate 0.22
    tributyl phosphate 0.13
    diacetone alcohol 0.63
    N,N-dimethylaniline 0.08
    acrylonitrile 0.06
    aniline 0.05
    1,3-propanediol 1.76
    bromobenzene 0.01
    dibromomethane 0.03
    1,1,2,2-tetrachloroethane 0.1
    2-methyl-cyclohexyl acetate 0.11
    tetrabutyl urea 0.26
    diisobutyl methanol 0.22
    2-phenylethanol 0.15
    styrene 0.01
    dioctyl adipate 0.09
    dimethyl sulfate 1.08
    ethyl butyrate 0.14
    methyl lactate 1.05
    butyl lactate 0.43
    diethyl carbonate 0.1
    propanediol butyl ether 1.41
    triethyl orthoformate 0.22
    p-tert-butyltoluene 0.1
    methyl 4-tert-butylbenzoate 0.43
    morpholine 0.51
    tert-butylamine 0.11
    n-dodecanol 0.12
    dimethoxymethane 0.62
    ethylene carbonate 0.15
    cyrene 1.42
    2-ethoxyethyl acetate 0.19
    2-ethylhexyl acetate 0.09
    1,2,4-trichlorobenzene 0.03
    4-methylpyridine 0.05
    dibutyl ether 0.1
    2,6-dimethyl-4-heptanol 0.22
    DEF 0.58
    dimethyl isosorbide 1.37
    tetrachloroethylene 0.14
    eugenol 0.47
    triacetin 0.25
    span 80 1.05
    1,4-butanediol 0.69
    1,1-dichloroethane 0.02
    2-methyl-1-pentanol 0.08
    methyl formate 0.42
    2-methyl-1-butanol 0.15
    n-decane 0.05
    butyronitrile 0.04
    3,7-dimethyl-1-octanol 0.15
    1-chlorooctane 0.07
    1-chlorotetradecane 0.03
    n-nonane 0.06
    undecane 0.04
    tert-butylcyclohexane 0.02
    cyclooctane 0.07
    cyclopentanol 0.39
    tetrahydropyran 0.14
    tert-amyl methyl ether 0.13
    2,5,8-trioxanonane 1.64
    1-hexene 0.03
    2-isopropoxyethanol 0.41
    2,2,2-trifluoroethanol 2.34
    methyl butyrate 0.09

    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