Propane-1,2-diol;propanoic acid

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  • Identifiers

    Molecular formula
    C9H20O6

    SMILES
    CCC(=O)O.CCC(=O)O.CC(CO)O

  • Odor profile

    Sour 58.95%
    Cheesy 56.96%
    Buttery 43.13%
    Sharp 41.63%
    Odorless 41.26%
    Pungent 39.06%
    Caramellic 38.1%
    Milky 37.55%
    Dairy 37.36%
    Sweaty 33.85%

    Scent© AI

  • Properties

    Molecular weight
    224.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    373°C

    Flash point est.
    148.1 ˚C

  • Synonyms

    • SCHEMBL181936

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 61.66
    methanol 168.09
    isopropanol 28.45
    water 849.62
    ethyl acetate 3.64
    n-propanol 36.48
    acetone 13.3
    n-butanol 29.64
    acetonitrile 8.44
    DMF 139.13
    toluene 1.03
    isobutanol 22.28
    1,4-dioxane 21.19
    methyl acetate 5.24
    THF 30.89
    2-butanone 8.6
    n-pentanol 20.23
    sec-butanol 25.87
    n-hexane 3.29
    ethylene glycol 108.94
    NMP 113.11
    cyclohexane 3.1
    DMSO 218.62
    n-butyl acetate 1.78
    n-octanol 6.42
    chloroform 6.8
    n-propyl acetate 2.92
    acetic acid 99.3
    dichloromethane 8.97
    cyclohexanone 13.13
    propylene glycol 85.69
    isopropyl acetate 2.54
    DMAc 134.44
    2-ethoxyethanol 71.28
    isopentanol 20.91
    n-heptane 1.83
    ethyl formate 15.68
    1,2-dichloroethane 7.86
    n-hexanol 7.68
    2-methoxyethanol 126.15
    isobutyl acetate 1.46
    tetrachloromethane 3.74
    n-pentyl acetate 3.36
    transcutol 62.83
    n-heptanol 8.29
    ethylbenzene 1.56
    MIBK 3.77
    2-propoxyethanol 23.82
    tert-butanol 31.8
    MTBE 7.21
    2-butoxyethanol 24.8
    propionic acid 32.7
    o-xylene 2.51
    formic acid 326.45
    diethyl ether 6.06
    m-xylene 1.28
    p-xylene 1.99
    chlorobenzene 0.93
    dimethyl carbonate 4.64
    n-octane 1.27
    formamide 280.48
    cyclopentanone 18.6
    2-pentanone 5.68
    anisole 3.04
    cyclopentyl methyl ether 8.91
    gamma-butyrolactone 22.93
    1-methoxy-2-propanol 51.73
    pyridine 6.98
    3-pentanone 5.48
    furfural 30.49
    n-dodecane 0.58
    diethylene glycol 52.63
    diisopropyl ether 1.9
    tert-amyl alcohol 31.68
    acetylacetone 6.34
    n-hexadecane 0.59
    acetophenone 4.62
    methyl propionate 5.57
    isopentyl acetate 1.84
    trichloroethylene 6.98
    n-nonanol 6.11
    cyclohexanol 16.71
    benzyl alcohol 7.97
    2-ethylhexanol 3.81
    isooctanol 6.09
    dipropyl ether 3.52
    1,2-dichlorobenzene 1.55
    ethyl lactate 7.35
    propylene carbonate 9.96
    n-methylformamide 83.34
    2-pentanol 12.16
    n-pentane 2.65
    1-propoxy-2-propanol 12.53
    1-methoxy-2-propyl acetate 3.53
    2-(2-methoxypropoxy) propanol 20.04
    mesitylene 1.27
    ε-caprolactone 14.57
    p-cymene 1.22
    epichlorohydrin 19.16
    1,1,1-trichloroethane 2.95
    2-aminoethanol 139.61
    morpholine-4-carbaldehyde 75.38
    sulfolane 56.49
    2,2,4-trimethylpentane 1.34
    2-methyltetrahydrofuran 14.31
    n-hexyl acetate 4.19
    isooctane 0.52
    2-(2-butoxyethoxy)ethanol 29.49
    sec-butyl acetate 1.81
    tert-butyl acetate 3.28
    decalin 1.2
    glycerin 175.77
    diglyme 44.75
    acrylic acid 36.95
    isopropyl myristate 1.75
    n-butyric acid 23.04
    acetyl acetate 2.92
    di(2-ethylhexyl) phthalate 4.15
    ethyl propionate 3.03
    nitromethane 58.71
    1,2-diethoxyethane 6.71
    benzonitrile 3.02
    trioctyl phosphate 3.15
    1-bromopropane 4.17
    gamma-valerolactone 39.37
    n-decanol 4.43
    triethyl phosphate 2.76
    4-methyl-2-pentanol 6.41
    propionitrile 5.91
    vinylene carbonate 9.3
    1,1,2-trichlorotrifluoroethane 39.26
    DMS 3.43
    cumene 1.74
    2-octanol 4.78
    2-hexanone 4.7
    octyl acetate 2.64
    limonene 1.73
    1,2-dimethoxyethane 50.69
    ethyl orthosilicate 3.01
    tributyl phosphate 3.16
    diacetone alcohol 13.97
    N,N-dimethylaniline 5.81
    acrylonitrile 8.05
    aniline 4.38
    1,3-propanediol 110.76
    bromobenzene 0.7
    dibromomethane 5.94
    1,1,2,2-tetrachloroethane 9.94
    2-methyl-cyclohexyl acetate 2.82
    tetrabutyl urea 5.74
    diisobutyl methanol 2.71
    2-phenylethanol 4.38
    styrene 1.28
    dioctyl adipate 3.48
    dimethyl sulfate 14.0
    ethyl butyrate 2.06
    methyl lactate 15.96
    butyl lactate 7.89
    diethyl carbonate 1.61
    propanediol butyl ether 31.67
    triethyl orthoformate 2.81
    p-tert-butyltoluene 1.18
    methyl 4-tert-butylbenzoate 8.23
    morpholine 37.24
    tert-butylamine 14.55
    n-dodecanol 3.25
    dimethoxymethane 26.01
    ethylene carbonate 7.56
    cyrene 25.9
    2-ethoxyethyl acetate 5.17
    2-ethylhexyl acetate 1.49
    1,2,4-trichlorobenzene 1.86
    4-methylpyridine 4.82
    dibutyl ether 3.26
    2,6-dimethyl-4-heptanol 2.71
    DEF 20.73
    dimethyl isosorbide 18.22
    tetrachloroethylene 9.9
    eugenol 12.29
    triacetin 6.72
    span 80 16.41
    1,4-butanediol 61.67
    1,1-dichloroethane 3.43
    2-methyl-1-pentanol 15.76
    methyl formate 41.69
    2-methyl-1-butanol 23.4
    n-decane 1.04
    butyronitrile 7.18
    3,7-dimethyl-1-octanol 4.32
    1-chlorooctane 1.87
    1-chlorotetradecane 0.88
    n-nonane 1.14
    undecane 0.74
    tert-butylcyclohexane 0.89
    cyclooctane 1.64
    cyclopentanol 24.81
    tetrahydropyran 10.63
    tert-amyl methyl ether 8.49
    2,5,8-trioxanonane 34.63
    1-hexene 4.26
    2-isopropoxyethanol 28.25
    2,2,2-trifluoroethanol 54.24
    methyl butyrate 5.68

    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