Heptyl Formate

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  • Identifiers

    CAS number
    112-23-2

    Molecular formula
    C8H16O2

    SMILES
    CCCCCCCOC=O

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1316.33

  • Odor profile

    Green 90.47%
    Fruity 89.9%
    Waxy 70.54%
    Sweet 62.7%
    Floral 61.74%
    Fresh 59.52%
    Apple 57.35%
    Fatty 53.82%
    Citrus 50.37%
    Herbal 49.5%

    Scent© AI

  • Properties

    XLogP3-AA
    3.0

    Molecular weight
    144.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 177.00 to 178.00 °C. @ 760.00 mm Hg

    Flash point est.
    59.51 ˚C

    Solubility expt.

    • soluble in ether, most organic solvents; insoluble in water
    • 1 ml in 5 ml 70% alcohol (in ethanol)

  • Synonyms

    • Heptyl formate
    • 112-23-2
    • Heptanol, formate
    • n-Heptyl methanoate
    • FORMIC ACID, HEPTYL ESTER
    • Heptyl methanote
    • Heptyl alcohol formate
    • n-Heptyl formate
    • FEMA No. 2552
    • Heptyl alcohol, formate
    • EINECS 203-949-0
    • UNII-PU6O623G48
    • BRN 1750248
    • AI3-21529
    • PU6O623G48
    • HEPTYL FORMATE [FHFI]
    • DTXSID9059416
    • Formic acid heptyl ester
    • heptyl ormate
    • Heptyl formate, >=98%
    • Methanoic acid, heptyl ester
    • SCHEMBL93149
    • CHEMBL2270392
    • DTXCID5033256
    • FEMA 2552
    • CHEBI:179932
    • AKOS024390831
    • NS00012523
    • Q3077500
    • 203-949-0

  • Applications

    Heptyl formate (CAS 112-23-2) is a fruity ester (soft apple–pear with light rum nuances) used primarily as a flavor and fragrance ingredient; it finds use in fine fragrances, body mists, soaps, deodorants, air care and candles to add clean fruity lift, freshness and soften floral accords; in flavors for beverages, confections, chewing gum and baked goods at trace levels to enhance ripeness, juiciness and round off aftertaste; it also serves as a medium-volatility ester solvent/co-solvent for inks, coatings, adhesives and specialty cleaners due to resin solvency and film-drying balance; is employed as a synthetic intermediate (transesterification, hydrolysis to heptanol) and as a sensory/analytical reference in GC method development and studies of esterification/hydrolysis kinetics, including technical fragrances for automotive and household care.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4697.92
    methanol 5666.15
    isopropanol 3095.48
    water 0.14
    ethyl acetate 3589.11
    n-propanol 2980.46
    acetone 7299.45
    n-butanol 2555.67
    acetonitrile 2869.81
    DMF 4498.9
    toluene 894.59
    isobutanol 1975.24
    1,4-dioxane 2999.69
    methyl acetate 2275.57
    THF 5728.81
    2-butanone 4100.17
    n-pentanol 1579.78
    sec-butanol 2124.24
    n-hexane 463.71
    ethylene glycol 434.51
    NMP 3093.89
    cyclohexane 514.75
    DMSO 8979.11
    n-butyl acetate 2775.25
    n-octanol 478.31
    chloroform 4234.97
    n-propyl acetate 2403.38
    acetic acid 2977.59
    dichloromethane 5197.62
    cyclohexanone 5125.49
    propylene glycol 743.76
    isopropyl acetate 1818.76
    DMAc 1636.14
    2-ethoxyethanol 1890.45
    isopentanol 2074.1
    n-heptane 179.1
    ethyl formate 1696.69
    1,2-dichloroethane 4438.75
    n-hexanol 1593.32
    2-methoxyethanol 3967.22
    isobutyl acetate 1093.8
    tetrachloromethane 679.01
    n-pentyl acetate 1082.07
    transcutol 6367.13
    n-heptanol 449.67
    ethylbenzene 461.54
    MIBK 1558.26
    2-propoxyethanol 2251.63
    tert-butanol 3144.78
    MTBE 2350.07
    2-butoxyethanol 1000.89
    propionic acid 2166.88
    o-xylene 468.39
    formic acid 647.35
    diethyl ether 3027.87
    m-xylene 599.52
    p-xylene 584.81
    chlorobenzene 1351.5
    dimethyl carbonate 473.17
    n-octane 57.3
    formamide 1309.61
    cyclopentanone 5931.08
    2-pentanone 3820.87
    anisole 937.11
    cyclopentyl methyl ether 2991.59
    gamma-butyrolactone 5119.15
    1-methoxy-2-propanol 2795.75
    pyridine 3293.26
    3-pentanone 2044.14
    furfural 3115.65
    n-dodecane 31.36
    diethylene glycol 1318.57
    diisopropyl ether 653.19
    tert-amyl alcohol 2202.9
    acetylacetone 2832.15
    n-hexadecane 37.78
    acetophenone 894.53
    methyl propionate 2264.79
    isopentyl acetate 1920.52
    trichloroethylene 6454.95
    n-nonanol 385.86
    cyclohexanol 2296.05
    benzyl alcohol 835.96
    2-ethylhexanol 910.68
    isooctanol 374.21
    dipropyl ether 1343.02
    1,2-dichlorobenzene 1169.73
    ethyl lactate 562.74
    propylene carbonate 2024.73
    n-methylformamide 2752.81
    2-pentanol 1684.66
    n-pentane 281.68
    1-propoxy-2-propanol 1996.67
    1-methoxy-2-propyl acetate 1703.4
    2-(2-methoxypropoxy) propanol 818.24
    mesitylene 358.09
    ε-caprolactone 3256.07
    p-cymene 285.44
    epichlorohydrin 5246.57
    1,1,1-trichloroethane 3045.9
    2-aminoethanol 1281.42
    morpholine-4-carbaldehyde 2482.45
    sulfolane 5864.64
    2,2,4-trimethylpentane 98.06
    2-methyltetrahydrofuran 4854.84
    n-hexyl acetate 1275.99
    isooctane 86.65
    2-(2-butoxyethoxy)ethanol 1291.03
    sec-butyl acetate 1278.2
    tert-butyl acetate 1756.1
    decalin 174.88
    glycerin 776.73
    diglyme 2415.22
    acrylic acid 1562.49
    isopropyl myristate 363.56
    n-butyric acid 3581.89
    acetyl acetate 1284.04
    di(2-ethylhexyl) phthalate 310.86
    ethyl propionate 1692.42
    nitromethane 4867.41
    1,2-diethoxyethane 2213.62
    benzonitrile 1247.78
    trioctyl phosphate 241.44
    1-bromopropane 2521.42
    gamma-valerolactone 5013.34
    n-decanol 258.35
    triethyl phosphate 395.59
    4-methyl-2-pentanol 715.15
    propionitrile 2247.61
    vinylene carbonate 1614.35
    1,1,2-trichlorotrifluoroethane 2873.71
    DMS 797.08
    cumene 288.55
    2-octanol 354.24
    2-hexanone 2490.15
    octyl acetate 452.22
    limonene 526.03
    1,2-dimethoxyethane 3183.48
    ethyl orthosilicate 407.55
    tributyl phosphate 377.19
    diacetone alcohol 1919.54
    N,N-dimethylaniline 522.53
    acrylonitrile 2785.79
    aniline 1300.81
    1,3-propanediol 1852.05
    bromobenzene 1508.94
    dibromomethane 3719.67
    1,1,2,2-tetrachloroethane 4566.91
    2-methyl-cyclohexyl acetate 814.74
    tetrabutyl urea 446.61
    diisobutyl methanol 482.7
    2-phenylethanol 823.81
    styrene 697.31
    dioctyl adipate 575.08
    dimethyl sulfate 880.71
    ethyl butyrate 1513.18
    methyl lactate 739.0
    butyl lactate 803.63
    diethyl carbonate 726.38
    propanediol butyl ether 1022.82
    triethyl orthoformate 761.95
    p-tert-butyltoluene 275.65
    methyl 4-tert-butylbenzoate 583.75
    morpholine 4922.18
    tert-butylamine 1855.83
    n-dodecanol 184.67
    dimethoxymethane 2122.46
    ethylene carbonate 1353.49
    cyrene 651.46
    2-ethoxyethyl acetate 1370.01
    2-ethylhexyl acetate 1357.21
    1,2,4-trichlorobenzene 1276.71
    4-methylpyridine 2871.06
    dibutyl ether 1041.76
    2,6-dimethyl-4-heptanol 482.7
    DEF 3088.26
    dimethyl isosorbide 1422.75
    tetrachloroethylene 3149.39
    eugenol 631.14
    triacetin 897.75
    span 80 817.66
    1,4-butanediol 592.3
    1,1-dichloroethane 3958.06
    2-methyl-1-pentanol 1284.72
    methyl formate 1564.06
    2-methyl-1-butanol 1772.43
    n-decane 66.49
    butyronitrile 2721.41
    3,7-dimethyl-1-octanol 555.48
    1-chlorooctane 374.06
    1-chlorotetradecane 108.12
    n-nonane 74.56
    undecane 43.11
    tert-butylcyclohexane 166.98
    cyclooctane 126.66
    cyclopentanol 2589.44
    tetrahydropyran 4838.66
    tert-amyl methyl ether 1466.72
    2,5,8-trioxanonane 1386.93
    1-hexene 1523.45
    2-isopropoxyethanol 1301.29
    2,2,2-trifluoroethanol 591.58
    methyl butyrate 2615.34

    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
Orange, sweet, deterpenized 8008-57-9 Citrus sinensis (L.) Osbeck, fam. Rutaceae 0.01%
Osmanthus concentrate 1 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.05%
Osmanthus concentrate 2 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.01%