1,3-Nonanediol, 1-formate

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  • Identifiers

    CAS number
    68227-53-2

    Molecular formula
    C10H20O3

    SMILES
    CCCCCCC(CCOC=O)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 58.49%
    Green 58.43%
    Oily 56.26%
    Sweet 50.43%
    Fresh 49.27%
    Waxy 43.92%
    Mushroom 42.77%
    Floral 42.54%
    Fatty 41.76%
    Earthy 36.17%

     

    Flavor
    Green 68.98%
    Fruity 53.59%
    Waxy 52.8%
    Floral 44.17%
    Fresh 42.53%
    Mushroom 41.41%
    Oily 41.19%
    Herbal 38.82%
    Tropical 36.31%
    Earthy 35.67%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.78 (neutral)

    Molecular weight
    188.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    264°C

    Flash point

    • 113.66 ˚C est.

  • Synonyms

    • 1,3-Nonanediol, 1-formate
    • 68227-53-2
    • DTXSID00887292
    • EINECS 269-365-3
    • RefChem:72889
    • DTXCID201026596
    • 3-Hydroxynonyl formate
    • SCHEMBL28158738
    • CVKJUIUKJHCMER-UHFFFAOYSA-N
    • NS00061078
    • 68227-53-2

  • Applications

    For 1,3-Nonanediol, 1-formate (CAS 68227-53-2), it is primarily used as a chemical intermediate and as a protected diol in multi-step organic synthesis, enabling selective functionalization of the remaining hydroxyl group. It also serves as a building block in specialty polymers, including polyester and polyurethane formulations, where the diol moiety is incorporated after deprotection. Additionally, it can be used as a precursor for formate ester derivatives employed in coatings and adhesives, supporting controlled reactivity in resin systems. In industrial manufacturing, the compound is valued as a diol-based starting material for resin synthesis and as a source of hydroxy-functional materials for subsequent transformations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1881.1
    methanol 3098.39
    isopropanol 1150.79
    water 0.29
    ethyl acetate 924.79
    n-propanol 1097.6
    acetone 2133.43
    n-butanol 882.67
    acetonitrile 644.53
    DMF 1602.59
    toluene 134.43
    isobutanol 667.04
    1,4-dioxane 936.15
    methyl acetate 562.47
    THF 2275.93
    2-butanone 978.57
    n-pentanol 555.96
    sec-butanol 653.13
    n-hexane 35.18
    ethylene glycol 226.63
    NMP 1022.09
    cyclohexane 55.09
    DMSO 4142.15
    n-butyl acetate 576.42
    n-octanol 126.12
    chloroform 801.88
    n-propyl acetate 612.0
    acetic acid 1217.17
    dichloromethane 897.95
    cyclohexanone 1355.53
    propylene glycol 401.32
    isopropyl acetate 526.41
    DMAc 732.67
    2-ethoxyethanol 849.01
    isopentanol 699.29
    n-heptane 16.45
    ethyl formate 480.03
    1,2-dichloroethane 811.42
    n-hexanol 432.85
    2-methoxyethanol 1849.69
    isobutyl acetate 329.4
    tetrachloromethane 104.83
    n-pentyl acetate 251.92
    transcutol 2454.4
    n-heptanol 132.11
    ethylbenzene 79.88
    MIBK 526.97
    2-propoxyethanol 750.52
    tert-butanol 1168.59
    MTBE 576.81
    2-butoxyethanol 351.3
    propionic acid 727.13
    o-xylene 101.04
    formic acid 382.87
    diethyl ether 655.67
    m-xylene 124.6
    p-xylene 111.75
    chlorobenzene 238.66
    dimethyl carbonate 153.95
    n-octane 6.17
    formamide 615.06
    cyclopentanone 1666.97
    2-pentanone 983.68
    anisole 232.49
    cyclopentyl methyl ether 794.01
    gamma-butyrolactone 1579.25
    1-methoxy-2-propanol 1302.37
    pyridine 675.92
    3-pentanone 444.43
    furfural 961.32
    n-dodecane 4.9
    diethylene glycol 590.37
    diisopropyl ether 132.94
    tert-amyl alcohol 683.85
    acetylacetone 943.07
    n-hexadecane 5.77
    acetophenone 272.91
    methyl propionate 549.13
    isopentyl acetate 460.93
    trichloroethylene 1304.9
    n-nonanol 108.05
    cyclohexanol 649.07
    benzyl alcohol 256.73
    2-ethylhexanol 211.62
    isooctanol 112.45
    dipropyl ether 238.71
    1,2-dichlorobenzene 236.91
    ethyl lactate 228.18
    propylene carbonate 660.66
    n-methylformamide 891.59
    2-pentanol 501.95
    n-pentane 22.84
    1-propoxy-2-propanol 557.7
    1-methoxy-2-propyl acetate 493.13
    2-(2-methoxypropoxy) propanol 328.15
    mesitylene 86.79
    ε-caprolactone 886.32
    p-cymene 62.8
    epichlorohydrin 1480.87
    1,1,1-trichloroethane 519.04
    2-aminoethanol 631.95
    morpholine-4-carbaldehyde 921.37
    sulfolane 1936.43
    2,2,4-trimethylpentane 16.01
    2-methyltetrahydrofuran 1221.75
    n-hexyl acetate 316.54
    isooctane 15.14
    2-(2-butoxyethoxy)ethanol 500.37
    sec-butyl acetate 346.87
    tert-butyl acetate 567.78
    decalin 25.51
    glycerin 484.01
    diglyme 968.54
    acrylic acid 539.4
    isopropyl myristate 100.31
    n-butyric acid 1250.54
    acetyl acetate 416.56
    di(2-ethylhexyl) phthalate 108.87
    ethyl propionate 412.18
    nitromethane 1817.27
    1,2-diethoxyethane 533.46
    benzonitrile 313.06
    trioctyl phosphate 81.09
    1-bromopropane 360.69
    gamma-valerolactone 1654.57
    n-decanol 72.49
    triethyl phosphate 136.07
    4-methyl-2-pentanol 234.39
    propionitrile 506.99
    vinylene carbonate 501.14
    1,1,2-trichlorotrifluoroethane 1023.48
    DMS 238.35
    cumene 63.72
    2-octanol 83.33
    2-hexanone 626.73
    octyl acetate 126.2
    limonene 109.78
    1,2-dimethoxyethane 1192.46
    ethyl orthosilicate 131.99
    tributyl phosphate 119.04
    diacetone alcohol 698.61
    N,N-dimethylaniline 150.65
    acrylonitrile 602.65
    aniline 290.41
    1,3-propanediol 951.06
    bromobenzene 230.64
    dibromomethane 554.25
    1,1,2,2-tetrachloroethane 1027.85
    2-methyl-cyclohexyl acetate 244.21
    tetrabutyl urea 144.9
    diisobutyl methanol 118.58
    2-phenylethanol 240.34
    styrene 110.18
    dioctyl adipate 177.02
    dimethyl sulfate 333.86
    ethyl butyrate 338.42
    methyl lactate 317.68
    butyl lactate 256.88
    diethyl carbonate 192.08
    propanediol butyl ether 394.51
    triethyl orthoformate 208.67
    p-tert-butyltoluene 62.9
    methyl 4-tert-butylbenzoate 226.8
    morpholine 1551.9
    tert-butylamine 520.62
    n-dodecanol 50.46
    dimethoxymethane 805.8
    ethylene carbonate 446.59
    cyrene 298.78
    2-ethoxyethyl acetate 367.12
    2-ethylhexyl acetate 307.51
    1,2,4-trichlorobenzene 287.03
    4-methylpyridine 579.86
    dibutyl ether 191.91
    2,6-dimethyl-4-heptanol 118.58
    DEF 802.28
    dimethyl isosorbide 520.86
    tetrachloroethylene 670.83
    eugenol 224.12
    triacetin 341.89
    span 80 289.89
    1,4-butanediol 295.02
    1,1-dichloroethane 665.06
    2-methyl-1-pentanol 408.56
    methyl formate 492.25
    2-methyl-1-butanol 552.0
    n-decane 9.51
    butyronitrile 605.39
    3,7-dimethyl-1-octanol 148.05
    1-chlorooctane 65.81
    1-chlorotetradecane 20.69
    n-nonane 9.28
    undecane 6.38
    tert-butylcyclohexane 23.99
    cyclooctane 13.87
    cyclopentanol 826.88
    tetrahydropyran 1259.7
    tert-amyl methyl ether 344.52
    2,5,8-trioxanonane 568.95
    1-hexene 198.69
    2-isopropoxyethanol 523.93
    2,2,2-trifluoroethanol 275.96
    methyl butyrate 669.9

    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