Heptanoic Acid

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  • Identifiers

    CAS number
    111-14-8

    Molecular formula
    C7H14O2

    SMILES
    CCCCCCC(=O)O

    Safety labels

    Corrosive
    Corrosive

    Retention indicies (RI)

    • DB5: 1083.0
    • Carbowax: 1941.2

  • Odor profile

    Cheesy 87.92%
    Fatty 86.54%
    Sour 70.67%
    Waxy 66.38%
    Dairy 66.3%
    Fruity 65.39%
    Sweaty 59.09%
    Oily 49.63%
    Creamy 46.48%
    Milky 46.25%

    Scent© AI

    Odor threshold>

    • The Guide in the Emergency Response Guidebook is for "Corrosive liquid, acidic, organic, n.o.s." Odor threshold (detection) = 640 ppb to 10.4 ppm
    • Aroma threshold values: Detection: 640 ppb to 10.4 ppm.

  • Properties

    XLogP3-AA
    2.5

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • 16 °F (NTP, 1992)
    • -7.17 °C
    • -7.5 °C

    Boiling point

    • 432 to 473 °F at 760 mmHg (NTP, 1992)
    • 222.2 °C
    • 222.00 to 223.00 °C. @ 760.00 mm Hg
    • 223 °C

    Flash point est.
    96.56 ˚C

    Flash point expt.

    • greater than 235 °F (NTP, 1992)
    • 110 °C (open cup) ... 118 °C (closed cup)
    • near 200 °F
    • >110 °C c.c.

    Solubility expt.

    • 1 to 10 mg/mL at 73 °F (NTP, 1992)
    • Solubility in water = 0.2419 g/100 mL water at 15 °C; soluble in ethanol, ether, DMF, dimethyl sulfoxide.
    • SOL IN ACETONE, NITRIC ACID
    • Slightyl soluble in carbon tetrachloride; soluble in acetone
    • In water, 2.82X10+3 mg/L at 25 °C
    • 2.82 mg/mL
    • Solubility in water, g/100ml at 15 °C: 0.242
    • slightly soluble in water; soluble in alcohol, ether, acetone, nitric acid, and dimethyl sulfoxide

  • Synonyms

    • HEPTANOIC ACID
    • 111-14-8
    • Enanthic acid
    • n-Heptanoic acid
    • Oenanthic acid
    • Enanthylic acid
    • Heptoic acid
    • n-Heptylic acid
    • n-Heptoic acid
    • Heptylic acid
    • Oenanthylic acid
    • 1-Hexanecarboxylic acid
    • Hexacid C-7
    • FEMA No. 3348
    • Heptanoic acid (natural)
    • NSC 2192
    • CCRIS 6042
    • enanthoic acid
    • Hepthlic acid
    • HSDB 5546
    • UNII-THE3YNP39D
    • THE3YNP39D
    • EINECS 203-838-7
    • MFCD00004426
    • Technetium Medronate
    • BRN 1744723
    • Heptanoic--d7 Acid
    • DTXSID2021600
    • CHEBI:45571
    • AI3-02073
    • Artec ultra conditioning teat dip
    • HEPTANOIC AICD-
    • NSC-2192
    • DTXCID301600
    • HEPTANOIC-2,2-D2 ACID
    • NSC2192
    • EC 203-838-7
    • 4-02-00-00958 (Beilstein Handbook Reference)
    • C7:0
    • HEPTANOIC-5,5,6,6-D4 ACID
    • Heptanoic Acid Anion
    • sec-Heptanoic acid
    • 101488-09-9
    • ENANTHIC ACID (USP-RS)
    • ENANTHIC ACID [USP-RS]
    • 1219802-86-4
    • CAS-111-14-8
    • SHV
    • 352431-36-8
    • TESTOSTERONE ENANTATE IMPURITY A (EP IMPURITY)
    • TESTOSTERONE ENANTATE IMPURITY A [EP IMPURITY]
    • Heptansaeure
    • Oenanthsaeure
    • Cynergy
    • Hexacid
    • heptanoic-acid
    • Artec
    • WinterCare
    • Cynergy Barrier
    • Winter Dip
    • 1-heptanoic acid
    • Chem-Star Recover
    • Acid C7 heptanoic
    • DKL
    • hexane carboxylic acid
    • Chem-Star Code Green
    • Heptanoic acid, 96%
    • hexane-1-carboxylic acid
    • Chem-Star Barrier 710
    • Heptanoic acid, >=97%
    • SCHEMBL3564
    • WLN: QV6
    • 5-HEXACID C-7
    • HEPTANOIC ACID [MI]
    • NCIOpen2_005395
    • Heptanoic acid, 97%, FG
    • Heptanoic acid, natural, FG
    • MLS002415755
    • CH3-(CH2)5-COOH
    • HEPTANOIC ACID [FHFI]
    • HEPTANOIC ACID [HSDB]
    • CHEMBL320358
    • HMS2267D15
    • Heptanoic acid, analytical standard
    • Tox21_201830
    • Tox21_300342
    • FA 7:0
    • Heptanoic acid, >=98.0% (GC)
    • Heptanoic acid, >=99.0% (GC)
    • LMFA01010007
    • STL481898
    • AKOS000119950
    • DB02938
    • FH33951
    • HEPTANOIC ACID (ENANTIC ACID)
    • NCGC00091189-01
    • NCGC00091189-02
    • NCGC00091189-03
    • NCGC00254267-01
    • NCGC00259379-01
    • SMR001261667
    • H0030
    • NS00010236
    • EN300-19601
    • C17714
    • Q297592
    • E3F2CC4A-F2B5-4353-8922-355FA750FEAC
    • F0001-0233
    • Z104474412
    • Enanthic Acid, United States Pharmacopeia (USP) Reference Standard
    • InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9
    • 203-838-7

  • Applications

    Heptanoic acid, also called enanthic acid (CAS 111-14-8), is a straight-chain seven-carbon fatty acid with a slightly greasy odor whose free acid and, more commonly, heptanoate esters are exploited in a remarkably wide spectrum of industries: in fragrance and cosmetic formulations isoamyl, ethyl, benzyl or linalyl heptanoate provide soft apple-pineapple-rum nuances that round off perfumes, body lotions and bath products; in food and beverage flavouring the naturally occurring esters are approved as fruit-like aroma chemicals that enrich sweets, baked goods and wine; in lubricant technology zinc, calcium salts and polyol esters of heptanoic acid act as viscosity-index improvers, high-temperature antioxidants and anti-wear additives for automotive engines, turbines and compressors; in materials manufacture the acid serves as a short-chain modifier for alkyd resins and unsaturated polyesters, as a surface-active ligand for metal or pigment particles, giving paints and printing inks faster drying and enhanced corrosion resistance; in pharmaceuticals the heptanoate moiety is attached to steroids such as testosterone, estradiol or progesterone to obtain long-acting injectable depot drugs, and the acid itself is an intermediate for organic peroxides, APIs, herbicides and disinfectants; beyond these roles it is employed in rare-earth extraction, heavy-metal wastewater treatment, PVC plasticisation, metalworking lubricants and fuel-system rust inhibitors, illustrating the versatile fit of this medium-chain fatty acid across both fine-chemical and bulk-chemical domains.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1099.32
    methanol 2031.75
    isopropanol 480.87
    water 9.11
    ethyl acetate 298.05
    n-propanol 669.26
    acetone 852.88
    n-butanol 529.09
    acetonitrile 163.1
    DMF 1560.11
    toluene 68.45
    isobutanol 485.29
    1,4-dioxane 323.77
    methyl acetate 207.74
    THF 1309.55
    2-butanone 401.14
    n-pentanol 397.56
    sec-butanol 386.34
    n-hexane 71.88
    ethylene glycol 559.24
    NMP 1885.58
    cyclohexane 33.15
    DMSO 3369.48
    n-butyl acetate 519.93
    n-octanol 203.84
    chloroform 189.4
    n-propyl acetate 320.16
    acetic acid 1129.71
    dichloromethane 194.73
    cyclohexanone 854.24
    propylene glycol 618.59
    isopropyl acetate 263.76
    DMAc 772.26
    2-ethoxyethanol 602.46
    isopentanol 557.4
    n-heptane 27.87
    ethyl formate 276.91
    1,2-dichloroethane 263.54
    n-hexanol 513.9
    2-methoxyethanol 1221.77
    isobutyl acetate 218.97
    tetrachloromethane 78.68
    n-pentyl acetate 250.91
    transcutol 2331.03
    n-heptanol 206.39
    ethylbenzene 71.2
    MIBK 358.04
    2-propoxyethanol 865.27
    tert-butanol 789.12
    MTBE 302.87
    2-butoxyethanol 439.92
    propionic acid 683.62
    o-xylene 82.35
    formic acid 693.2
    diethyl ether 148.94
    m-xylene 94.07
    p-xylene 93.62
    chlorobenzene 134.32
    dimethyl carbonate 153.09
    n-octane 9.95
    formamide 838.84
    cyclopentanone 1457.29
    2-pentanone 473.51
    anisole 189.01
    cyclopentyl methyl ether 578.74
    gamma-butyrolactone 1481.82
    1-methoxy-2-propanol 913.41
    pyridine 278.91
    3-pentanone 241.04
    furfural 959.85
    n-dodecane 6.45
    diethylene glycol 709.97
    diisopropyl ether 100.59
    tert-amyl alcohol 678.1
    acetylacetone 618.65
    n-hexadecane 7.33
    acetophenone 254.43
    methyl propionate 298.65
    isopentyl acetate 481.15
    trichloroethylene 498.65
    n-nonanol 164.62
    cyclohexanol 474.5
    benzyl alcohol 243.11
    2-ethylhexanol 279.96
    isooctanol 176.46
    dipropyl ether 191.56
    1,2-dichlorobenzene 178.5
    ethyl lactate 206.21
    propylene carbonate 669.85
    n-methylformamide 908.24
    2-pentanol 323.21
    n-pentane 26.99
    1-propoxy-2-propanol 640.27
    1-methoxy-2-propyl acetate 486.53
    2-(2-methoxypropoxy) propanol 433.35
    mesitylene 81.63
    ε-caprolactone 736.13
    p-cymene 68.06
    epichlorohydrin 870.59
    1,1,1-trichloroethane 210.38
    2-aminoethanol 931.63
    morpholine-4-carbaldehyde 1000.39
    sulfolane 2638.2
    2,2,4-trimethylpentane 29.2
    2-methyltetrahydrofuran 832.22
    n-hexyl acetate 392.42
    isooctane 25.93
    2-(2-butoxyethoxy)ethanol 708.41
    sec-butyl acetate 204.68
    tert-butyl acetate 423.83
    decalin 36.38
    glycerin 814.56
    diglyme 908.35
    acrylic acid 623.13
    isopropyl myristate 118.56
    n-butyric acid 829.09
    acetyl acetate 201.03
    di(2-ethylhexyl) phthalate 157.87
    ethyl propionate 241.22
    nitromethane 1077.01
    1,2-diethoxyethane 342.75
    benzonitrile 212.98
    trioctyl phosphate 128.62
    1-bromopropane 101.15
    gamma-valerolactone 1351.42
    n-decanol 119.07
    triethyl phosphate 126.64
    4-methyl-2-pentanol 240.36
    propionitrile 181.41
    vinylene carbonate 438.33
    1,1,2-trichlorotrifluoroethane 898.52
    DMS 262.08
    cumene 72.57
    2-octanol 134.33
    2-hexanone 400.34
    octyl acetate 168.41
    limonene 120.97
    1,2-dimethoxyethane 692.37
    ethyl orthosilicate 127.23
    tributyl phosphate 172.67
    diacetone alcohol 789.93
    N,N-dimethylaniline 174.72
    acrylonitrile 265.51
    aniline 225.19
    1,3-propanediol 888.27
    bromobenzene 108.63
    dibromomethane 136.72
    1,1,2,2-tetrachloroethane 477.52
    2-methyl-cyclohexyl acetate 252.21
    tetrabutyl urea 218.66
    diisobutyl methanol 154.8
    2-phenylethanol 280.37
    styrene 74.16
    dioctyl adipate 217.85
    dimethyl sulfate 433.2
    ethyl butyrate 267.42
    methyl lactate 325.86
    butyl lactate 348.43
    diethyl carbonate 145.68
    propanediol butyl ether 673.62
    triethyl orthoformate 189.2
    p-tert-butyltoluene 73.33
    methyl 4-tert-butylbenzoate 282.38
    morpholine 570.35
    tert-butylamine 439.61
    n-dodecanol 82.9
    dimethoxymethane 494.47
    ethylene carbonate 362.0
    cyrene 406.39
    2-ethoxyethyl acetate 350.52
    2-ethylhexyl acetate 338.47
    1,2,4-trichlorobenzene 223.26
    4-methylpyridine 290.76
    dibutyl ether 160.44
    2,6-dimethyl-4-heptanol 154.8
    DEF 550.37
    dimethyl isosorbide 665.99
    tetrachloroethylene 390.77
    eugenol 308.36
    triacetin 331.95
    span 80 420.39
    1,4-butanediol 358.78
    1,1-dichloroethane 154.42
    2-methyl-1-pentanol 399.39
    methyl formate 475.72
    2-methyl-1-butanol 493.94
    n-decane 11.95
    butyronitrile 225.88
    3,7-dimethyl-1-octanol 241.13
    1-chlorooctane 74.85
    1-chlorotetradecane 23.95
    n-nonane 12.34
    undecane 8.37
    tert-butylcyclohexane 44.25
    cyclooctane 14.72
    cyclopentanol 768.5
    tetrahydropyran 336.95
    tert-amyl methyl ether 280.12
    2,5,8-trioxanonane 595.62
    1-hexene 163.0
    2-isopropoxyethanol 424.7
    2,2,2-trifluoroethanol 321.55
    methyl butyrate 400.7

    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
Blackcurrant bud 1 68606-81-5 Ribes nigrum L., fam. Grossulariaceae 0.01%
Hedychium coronarium flower (Japan) Hedychium coronarium Koenig, fam. Zingiberaceae 0.03%
Osmanthus concentrate 1 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.13%
Genet absolute 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.03%
Zizyphus jujuba fruit (Malaysia) Zizyphus jujuba Mill. var. inermis, fam. Rhamnaceae 1.55%
Fenugreek 1b steamdistillate 84625-40-1 Trigonella foenum-graecum L., fam. Leguminosae 2.5%
Fenugreek 1c extract 84625-40-1 Trigonella foenum-graecum L., fam. Leguminosae 7.5%
Spearmint, scotch (Japan) Mentha gracilis Sole, fam. Lamiaceae (Labiatae) 0.37%
Genipap fruit (Brazil) Genipa americana L., fam. Rubiaceae 4.5%
Carob bean powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.1%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.1%
Dialium guineense fruit Dialium guineense Wild., fam. Cesalpinaceae 2.2%
Pineapple pulp Ananas comosus (L.) Merr., fam. Bromeliaceae 0.03%
Leea guineensis (Cameroon) 1a wood Leea guineensis G. Don, fam. Leeaceae 0.4%
Cassie absolute 1a extract 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.5%