Propyl hexanoate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    626-77-7

    Molecular formula
    C9H18O2

    SMILES
    CCCCCC(=O)OCCC

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • Carbowax: 1298.0

  • Odor profile

    Fruity 97.67%
    Green 75.26%
    Pineapple 72.6%
    Sweet 69.71%
    Apple 69.1%
    Banana 59.1%
    Winey 57.56%
    Tropical 55.3%
    Ripe 49.12%
    Waxy 48.62%

    Scent© AI

  • Properties

    XLogP3-AA
    2.9

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • -69 °C

    Boiling point

    • 184.00 to 187.00 °C. @ 760.00 mm Hg

    Flash point est.
    66.53 ˚C

    Solubility expt.

    • soluble in alcohol; insoluble in water

  • Synonyms

    • PROPYL HEXANOATE
    • 626-77-7
    • Propyl caproate
    • Caproic acid propyl ester
    • Hexanoic acid, propyl ester
    • n-Propyl hexanoate
    • Hexanoic Acid Propyl Ester
    • FEMA No. 2949
    • Propyl hexanoate (natural)
    • propionyl hexanoate
    • n-Propyl n-hexanoate
    • UNII-30A840S94U
    • EINECS 210-963-0
    • NSC 53784
    • NSC-53784
    • 30A840S94U
    • 1-PROPYL N-CAPROATE
    • AI3-06014
    • DTXSID3060823
    • CHEBI:87365
    • FEMA 2949
    • WE(3:0/6:0)
    • propylhexanoate
    • n-propyl hexanoaten
    • Propyl caproic acid
    • Propyl hexanoic acid
    • MFCD00053803
    • Caproate propyl ester
    • Hexanoate propyl ester
    • Propionyl hexanoic acid
    • Caproic acid propylester
    • caproyl acid propyl ester
    • SCHEMBL125719
    • DTXCID5043421
    • Propyl hexanoate, >=98%, FG
    • N-PROPYL HEXANOATE [FHFI]
    • NSC53784
    • LMFA07010435
    • AKOS008948029
    • CS-W014332
    • HY-W013616
    • Propyl hexanoate, natural, >=95%, FG
    • LS-13710
    • DB-003611
    • NS00022561
    • P1940
    • D92174
    • Q3135041
    • 210-963-0

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8968.3
    methanol 10335.13
    isopropanol 7391.86
    water 1.35
    ethyl acetate 4826.96
    n-propanol 6039.12
    acetone 8218.08
    n-butanol 5555.4
    acetonitrile 5674.73
    DMF 6548.82
    toluene 1722.02
    isobutanol 4724.67
    1,4-dioxane 5694.41
    methyl acetate 3402.36
    THF 6667.84
    2-butanone 4743.26
    n-pentanol 3726.67
    sec-butanol 5513.87
    n-hexane 1463.42
    ethylene glycol 869.62
    NMP 4266.69
    cyclohexane 1881.56
    DMSO 5877.2
    n-butyl acetate 5026.24
    n-octanol 1801.05
    chloroform 10227.19
    n-propyl acetate 3008.57
    acetic acid 6372.46
    dichloromethane 9195.97
    cyclohexanone 6872.93
    propylene glycol 1372.5
    isopropyl acetate 3077.33
    DMAc 3736.92
    2-ethoxyethanol 2987.95
    isopentanol 4795.85
    n-heptane 645.47
    ethyl formate 3197.36
    1,2-dichloroethane 5555.25
    n-hexanol 4130.36
    2-methoxyethanol 5059.64
    isobutyl acetate 1855.75
    tetrachloromethane 1673.88
    n-pentyl acetate 2512.6
    transcutol 7750.5
    n-heptanol 1515.57
    ethylbenzene 1118.51
    MIBK 2308.09
    2-propoxyethanol 4136.83
    tert-butanol 7055.56
    MTBE 5273.76
    2-butoxyethanol 2172.0
    propionic acid 3709.28
    o-xylene 1033.14
    formic acid 1445.87
    diethyl ether 5191.47
    m-xylene 1064.86
    p-xylene 1549.79
    chlorobenzene 2906.99
    dimethyl carbonate 772.01
    n-octane 263.0
    formamide 1682.48
    cyclopentanone 5546.53
    2-pentanone 4461.96
    anisole 1853.98
    cyclopentyl methyl ether 3420.41
    gamma-butyrolactone 5303.75
    1-methoxy-2-propanol 3675.8
    pyridine 5794.97
    3-pentanone 2433.82
    furfural 4148.99
    n-dodecane 174.51
    diethylene glycol 2203.18
    diisopropyl ether 1346.65
    tert-amyl alcohol 5487.11
    acetylacetone 3566.27
    n-hexadecane 202.37
    acetophenone 1700.31
    methyl propionate 2544.79
    isopentyl acetate 3908.34
    trichloroethylene 9315.39
    n-nonanol 1442.93
    cyclohexanol 4885.92
    benzyl alcohol 1705.97
    2-ethylhexanol 2353.43
    isooctanol 1228.05
    dipropyl ether 2466.51
    1,2-dichlorobenzene 2180.79
    ethyl lactate 898.86
    propylene carbonate 3031.06
    n-methylformamide 3402.83
    2-pentanol 4112.06
    n-pentane 1011.6
    1-propoxy-2-propanol 3287.41
    1-methoxy-2-propyl acetate 2383.04
    2-(2-methoxypropoxy) propanol 1541.04
    mesitylene 723.15
    ε-caprolactone 5338.31
    p-cymene 736.05
    epichlorohydrin 5780.89
    1,1,1-trichloroethane 5324.41
    2-aminoethanol 2111.43
    morpholine-4-carbaldehyde 3907.4
    sulfolane 4985.93
    2,2,4-trimethylpentane 356.84
    2-methyltetrahydrofuran 5968.5
    n-hexyl acetate 3216.39
    isooctane 288.91
    2-(2-butoxyethoxy)ethanol 2299.75
    sec-butyl acetate 1980.41
    tert-butyl acetate 2578.34
    decalin 569.22
    glycerin 1368.97
    diglyme 3981.41
    acrylic acid 2805.88
    isopropyl myristate 962.04
    n-butyric acid 6946.61
    acetyl acetate 2403.9
    di(2-ethylhexyl) phthalate 799.78
    ethyl propionate 2180.66
    nitromethane 6524.93
    1,2-diethoxyethane 3517.77
    benzonitrile 3163.52
    trioctyl phosphate 613.97
    1-bromopropane 4508.86
    gamma-valerolactone 6097.47
    n-decanol 955.5
    triethyl phosphate 786.92
    4-methyl-2-pentanol 1847.98
    propionitrile 4382.32
    vinylene carbonate 2753.19
    1,1,2-trichlorotrifluoroethane 3822.92
    DMS 1448.8
    cumene 728.13
    2-octanol 1240.54
    2-hexanone 3226.99
    octyl acetate 1244.25
    limonene 1334.4
    1,2-dimethoxyethane 5461.74
    ethyl orthosilicate 815.3
    tributyl phosphate 824.26
    diacetone alcohol 2372.75
    N,N-dimethylaniline 1208.97
    acrylonitrile 4585.99
    aniline 2338.26
    1,3-propanediol 3181.81
    bromobenzene 3124.57
    dibromomethane 6685.9
    1,1,2,2-tetrachloroethane 7425.48
    2-methyl-cyclohexyl acetate 1510.32
    tetrabutyl urea 1006.2
    diisobutyl methanol 1113.33
    2-phenylethanol 1772.48
    styrene 1637.1
    dioctyl adipate 1289.13
    dimethyl sulfate 1063.53
    ethyl butyrate 2423.12
    methyl lactate 1041.64
    butyl lactate 1547.21
    diethyl carbonate 1352.35
    propanediol butyl ether 2036.49
    triethyl orthoformate 1396.45
    p-tert-butyltoluene 679.74
    methyl 4-tert-butylbenzoate 1310.71
    morpholine 7501.92
    tert-butylamine 4860.43
    n-dodecanol 680.71
    dimethoxymethane 2817.36
    ethylene carbonate 2553.96
    cyrene 1081.43
    2-ethoxyethyl acetate 2260.06
    2-ethylhexyl acetate 2725.6
    1,2,4-trichlorobenzene 2252.14
    4-methylpyridine 5449.59
    dibutyl ether 2495.86
    2,6-dimethyl-4-heptanol 1113.33
    DEF 4417.44
    dimethyl isosorbide 2091.81
    tetrachloroethylene 5112.23
    eugenol 1332.93
    triacetin 1760.1
    span 80 1708.94
    1,4-butanediol 1347.58
    1,1-dichloroethane 6919.0
    2-methyl-1-pentanol 2997.77
    methyl formate 2280.01
    2-methyl-1-butanol 4114.43
    n-decane 339.72
    butyronitrile 5944.01
    3,7-dimethyl-1-octanol 1614.9
    1-chlorooctane 1223.68
    1-chlorotetradecane 402.65
    n-nonane 377.81
    undecane 233.32
    tert-butylcyclohexane 504.95
    cyclooctane 412.9
    cyclopentanol 4389.01
    tetrahydropyran 7739.5
    tert-amyl methyl ether 3006.74
    2,5,8-trioxanonane 2432.87
    1-hexene 3818.17
    2-isopropoxyethanol 2229.67
    2,2,2-trifluoroethanol 1213.19
    methyl butyrate 3705.93

    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
Mandrake fruit (Israel) Mandragora officinarum L., fam. Solanaceae 0.22%
Astrocarium vulgare fruit Astrocarium vulgare Mart., fam. Arecaceae 0.9%