Undecyl acetate

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  • Identifiers

    CAS number
    1731-81-3

    Molecular formula
    C13H26O2

    SMILES
    CCCCCCCCCCCOC(=O)C

    Retention indicies (RI)

    • Carbowax: 1775.0

  • Odor profile

    Fruity 73.94%
    Waxy 73.86%
    Fatty 64.23%
    Floral 59.82%
    Citrus 59.03%
    Sweet 57.67%
    Rose 57.2%
    Fresh 54.41%
    Oily 52.95%
    Orange 47.16%

    Scent© AI

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    7.82 (neutral)

    Molecular weight
    214.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    267°C

    Flash point est.
    111.59 ˚C

  • Synonyms

    • Undecyl acetate
    • 1731-81-3
    • Undecanyl acetate
    • 1-Undecanol, acetate
    • 1-Undecanol, 1-acetate
    • n-Undecyl acetate
    • Undecyl alcohol, acetate
    • Acetic acid undecyl ester
    • UNDECYLACETATE
    • 70Z4PZ8M0S
    • EINECS 217-051-1
    • 1-UNDECYL ACETATE
    • NSC-23056
    • 1-UNDECANOL ACETATE
    • AI3-24138
    • DTXSID80169523
    • NSC 23056
    • UNII-70Z4PZ8M0S
    • SCHEMBL1300652
    • CHEMBL2228459
    • DTXCID7092014
    • CHEBI:180116
    • NSC23056
    • LMFA07010220
    • AKOS024319538
    • HY-W497648
    • s11867
    • DB-043925
    • NS00020594
    • Q27265902
    • 217-051-1

  • Applications

    Undecyl acetate (CAS 1731-81-3) is a fragrance ester with a soft fruity, slightly floral, waxy odor, widely used as a perfumery ingredient in fine fragrances, soaps, detergents, cosmetics, and personal care to add fruity–floral notes and to act as a mild fixative to extend scent longevity; in foods and beverages it may be used at very low levels as a flavoring agent for candies, drinks, and baked goods with apple–pear–citrus nuances; it also appears in deodorizing products, air fresheners, and scented candles; owing to its hydrophobicity, moderate volatility, and gentle odor profile, it serves as a carrier/solvent in complex fragrance formulations and as an intermediate in aroma-chemical synthesis, with use subject to applicable safety regulations and exposure limits.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1990.78
    methanol 1737.5
    isopropanol 2178.65
    water 0.02
    ethyl acetate 2613.74
    n-propanol 1872.55
    acetone 3668.88
    n-butanol 1695.88
    acetonitrile 1505.07
    DMF 2340.32
    toluene 967.66
    isobutanol 1550.18
    1,4-dioxane 2840.95
    methyl acetate 1685.36
    THF 4952.44
    2-butanone 2872.86
    n-pentanol 1330.52
    sec-butanol 1919.2
    n-hexane 1171.39
    ethylene glycol 94.53
    NMP 2097.74
    cyclohexane 1340.39
    DMSO 3089.24
    n-butyl acetate 2318.13
    n-octanol 566.75
    chloroform 4349.83
    n-propyl acetate 2278.18
    acetic acid 936.82
    dichloromethane 4061.5
    cyclohexanone 4552.74
    propylene glycol 287.05
    isopropyl acetate 1955.76
    DMAc 1833.78
    2-ethoxyethanol 1454.94
    isopentanol 1713.64
    n-heptane 411.89
    ethyl formate 1029.46
    1,2-dichloroethane 3059.33
    n-hexanol 1262.98
    2-methoxyethanol 1934.83
    isobutyl acetate 1330.82
    tetrachloromethane 868.14
    n-pentyl acetate 1455.31
    transcutol 4169.38
    n-heptanol 522.87
    ethylbenzene 627.76
    MIBK 1646.86
    2-propoxyethanol 1602.91
    tert-butanol 2943.56
    MTBE 3453.66
    2-butoxyethanol 960.31
    propionic acid 1058.35
    o-xylene 632.62
    formic acid 142.92
    diethyl ether 3546.76
    m-xylene 664.17
    p-xylene 820.53
    chlorobenzene 1283.1
    dimethyl carbonate 307.59
    n-octane 127.53
    formamide 266.09
    cyclopentanone 3637.78
    2-pentanone 2730.6
    anisole 1005.24
    cyclopentyl methyl ether 3198.59
    gamma-butyrolactone 2894.96
    1-methoxy-2-propanol 1833.05
    pyridine 2599.32
    3-pentanone 1702.46
    furfural 1894.09
    n-dodecane 63.47
    diethylene glycol 632.96
    diisopropyl ether 989.96
    tert-amyl alcohol 2289.28
    acetylacetone 2125.15
    n-hexadecane 78.77
    acetophenone 933.86
    methyl propionate 1502.2
    isopentyl acetate 1955.79
    trichloroethylene 4106.79
    n-nonanol 492.67
    cyclohexanol 2263.05
    benzyl alcohol 717.8
    2-ethylhexanol 1014.13
    isooctanol 519.31
    dipropyl ether 1999.04
    1,2-dichlorobenzene 1175.81
    ethyl lactate 554.67
    propylene carbonate 1471.47
    n-methylformamide 921.66
    2-pentanol 1501.4
    n-pentane 509.96
    1-propoxy-2-propanol 1591.09
    1-methoxy-2-propyl acetate 1499.61
    2-(2-methoxypropoxy) propanol 802.97
    mesitylene 483.0
    ε-caprolactone 3084.11
    p-cymene 380.54
    epichlorohydrin 3268.72
    1,1,1-trichloroethane 3186.47
    2-aminoethanol 417.77
    morpholine-4-carbaldehyde 1979.09
    sulfolane 3336.79
    2,2,4-trimethylpentane 188.86
    2-methyltetrahydrofuran 4679.06
    n-hexyl acetate 1669.88
    isooctane 145.36
    2-(2-butoxyethoxy)ethanol 1160.51
    sec-butyl acetate 1583.1
    tert-butyl acetate 2105.85
    decalin 414.42
    glycerin 314.02
    diglyme 2254.96
    acrylic acid 553.58
    isopropyl myristate 535.86
    n-butyric acid 2250.86
    acetyl acetate 1126.75
    di(2-ethylhexyl) phthalate 371.68
    ethyl propionate 1779.6
    nitromethane 1814.11
    1,2-diethoxyethane 2294.22
    benzonitrile 1098.95
    trioctyl phosphate 302.58
    1-bromopropane 2796.71
    gamma-valerolactone 3764.25
    n-decanol 323.0
    triethyl phosphate 537.78
    4-methyl-2-pentanol 796.86
    propionitrile 1604.53
    vinylene carbonate 1097.85
    1,1,2-trichlorotrifluoroethane 1852.96
    DMS 800.19
    cumene 415.48
    2-octanol 470.2
    2-hexanone 2307.12
    octyl acetate 612.27
    limonene 790.8
    1,2-dimethoxyethane 3260.85
    ethyl orthosilicate 556.36
    tributyl phosphate 438.4
    diacetone alcohol 1587.0
    N,N-dimethylaniline 659.72
    acrylonitrile 1368.08
    aniline 1035.29
    1,3-propanediol 783.01
    bromobenzene 1546.34
    dibromomethane 3259.75
    1,1,2,2-tetrachloroethane 4006.49
    2-methyl-cyclohexyl acetate 1062.61
    tetrabutyl urea 560.27
    diisobutyl methanol 581.71
    2-phenylethanol 696.73
    styrene 825.46
    dioctyl adipate 766.74
    dimethyl sulfate 544.11
    ethyl butyrate 1678.69
    methyl lactate 455.11
    butyl lactate 840.98
    diethyl carbonate 823.73
    propanediol butyl ether 760.8
    triethyl orthoformate 1039.61
    p-tert-butyltoluene 364.68
    methyl 4-tert-butylbenzoate 734.29
    morpholine 4367.41
    tert-butylamine 1998.41
    n-dodecanol 233.6
    dimethoxymethane 1493.42
    ethylene carbonate 1153.82
    cyrene 639.9
    2-ethoxyethyl acetate 1388.76
    2-ethylhexyl acetate 1551.25
    1,2,4-trichlorobenzene 1279.83
    4-methylpyridine 2421.83
    dibutyl ether 1665.53
    2,6-dimethyl-4-heptanol 581.71
    DEF 2562.91
    dimethyl isosorbide 1418.37
    tetrachloroethylene 2598.92
    eugenol 613.22
    triacetin 1131.12
    span 80 868.52
    1,4-butanediol 313.2
    1,1-dichloroethane 3484.02
    2-methyl-1-pentanol 1207.85
    methyl formate 508.48
    2-methyl-1-butanol 1517.19
    n-decane 150.88
    butyronitrile 2001.31
    3,7-dimethyl-1-octanol 657.94
    1-chlorooctane 622.41
    1-chlorotetradecane 188.42
    n-nonane 169.39
    undecane 90.9
    tert-butylcyclohexane 333.71
    cyclooctane 323.94
    cyclopentanol 2156.81
    tetrahydropyran 5769.29
    tert-amyl methyl ether 2173.11
    2,5,8-trioxanonane 1330.27
    1-hexene 2581.23
    2-isopropoxyethanol 1254.88
    2,2,2-trifluoroethanol 238.69
    methyl butyrate 2469.31

    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

Botanical

Name CAS Botanical Proportion
Lemon (USA-California) 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 0.01%
Lemon (Italy-Sicily) 8 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 0.01%
Rue (Malaysia) 2 8014-29-7 Ruta angustifolia Pers., fam. Rutaceae 0.11%
Boronia megastigma 91771-36-7 Boronia megastigma Nees., fam. Rutaceae 0.03%