2-Heptoxyacetic acid

Overview IFRA Request a quote

  • Identifiers

    CAS number
    3966-20-9

    Molecular formula
    C9H18O3

    SMILES
    CCCCCCCOCC(=O)O

  • Odor profile

    Fragrance
    Fruity 55.83%
    Green 54.05%
    Fatty 52.08%
    Sweet 49.19%
    Oily 47.25%
    Waxy 43.45%
    Fresh 43.0%
    Herbal 37.18%
    Mushroom 33.32%
    Citrus 32.19%

     

    Flavor
    Fatty 55.88%
    Cheese 47.34%
    Waxy 44.78%
    Oily 41.01%
    Green 35.83%
    Sweat 34.7%
    Sour 34.28%
    Rancid 32.22%
    Mushroom 29.76%
    Creamy 29.29%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    6.7 (neutral)

    Molecular weight
    174.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    268°C

    Flash point

    • 130.05 ˚C est.

  • Synonyms

    • 3966-20-9
    • 2-heptoxyacetic acid
    • NSC294112
    • SCHEMBL8198788
    • DTXSID30315336
    • NSC-294112

  • Applications

    2-Heptoxyacetic acid (CAS 3966-20-9) is primarily used as an organic synthesis intermediate and building block for glycol ether derivatives. It can be employed as a hydrophilic–lipophilic coupling agent to introduce a glycolic moiety into specialty esters, surfactants, and resin formulations. In coatings, inks and adhesives, it may function as a processing aid or functional additive, improving compatibility between hydrophobic and polar components. In cleaning and personal care formulations, it can act as a solvent or co-solvent and as a potential surfactant due to its ether and carboxyl functionality. It can also serve as a precursor for further chemical modification in pharmaceutical or agricultural chemical research, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2647.24
    methanol 4613.23
    isopropanol 1334.63
    water 0.94
    ethyl acetate 590.84
    n-propanol 1483.33
    acetone 1523.33
    n-butanol 1099.59
    acetonitrile 344.52
    DMF 1596.35
    toluene 76.48
    isobutanol 912.56
    1,4-dioxane 578.24
    methyl acetate 347.03
    THF 1548.52
    2-butanone 591.74
    n-pentanol 659.27
    sec-butanol 806.6
    n-hexane 54.31
    ethylene glycol 618.22
    NMP 1076.65
    cyclohexane 50.63
    DMSO 4849.59
    n-butyl acetate 561.76
    n-octanol 168.87
    chloroform 351.54
    n-propyl acetate 423.12
    acetic acid 1572.21
    dichloromethane 421.34
    cyclohexanone 1072.53
    propylene glycol 772.98
    isopropyl acetate 378.45
    DMAc 651.96
    2-ethoxyethanol 996.9
    isopentanol 820.77
    n-heptane 26.74
    ethyl formate 373.42
    1,2-dichloroethane 495.46
    n-hexanol 651.07
    2-methoxyethanol 2260.39
    isobutyl acetate 248.93
    tetrachloromethane 69.79
    n-pentyl acetate 235.08
    transcutol 2422.75
    n-heptanol 197.47
    ethylbenzene 63.48
    MIBK 416.25
    2-propoxyethanol 1020.34
    tert-butanol 1520.05
    MTBE 454.7
    2-butoxyethanol 443.48
    propionic acid 802.39
    o-xylene 83.73
    formic acid 705.34
    diethyl ether 333.32
    m-xylene 101.57
    p-xylene 84.41
    chlorobenzene 139.35
    dimethyl carbonate 128.76
    n-octane 9.58
    formamide 984.47
    cyclopentanone 1290.25
    2-pentanone 710.44
    anisole 180.2
    cyclopentyl methyl ether 679.98
    gamma-butyrolactone 1241.18
    1-methoxy-2-propanol 1520.32
    pyridine 376.15
    3-pentanone 307.28
    furfural 815.85
    n-dodecane 6.81
    diethylene glycol 846.24
    diisopropyl ether 120.21
    tert-amyl alcohol 877.97
    acetylacetone 722.11
    n-hexadecane 7.82
    acetophenone 229.53
    methyl propionate 427.75
    isopentyl acetate 478.08
    trichloroethylene 755.21
    n-nonanol 140.31
    cyclohexanol 742.4
    benzyl alcohol 262.27
    2-ethylhexanol 291.09
    isooctanol 161.94
    dipropyl ether 243.4
    1,2-dichlorobenzene 164.07
    ethyl lactate 226.81
    propylene carbonate 529.02
    n-methylformamide 1056.59
    2-pentanol 593.35
    n-pentane 31.31
    1-propoxy-2-propanol 750.65
    1-methoxy-2-propyl acetate 493.05
    2-(2-methoxypropoxy) propanol 385.09
    mesitylene 78.13
    ε-caprolactone 750.03
    p-cymene 64.28
    epichlorohydrin 1124.0
    1,1,1-trichloroethane 291.16
    2-aminoethanol 1329.67
    morpholine-4-carbaldehyde 891.3
    sulfolane 1853.39
    2,2,4-trimethylpentane 22.63
    2-methyltetrahydrofuran 984.68
    n-hexyl acetate 316.03
    isooctane 21.25
    2-(2-butoxyethoxy)ethanol 622.48
    sec-butyl acetate 252.69
    tert-butyl acetate 484.63
    decalin 29.59
    glycerin 846.17
    diglyme 1006.73
    acrylic acid 580.99
    isopropyl myristate 106.02
    n-butyric acid 1256.76
    acetyl acetate 279.42
    di(2-ethylhexyl) phthalate 127.07
    ethyl propionate 296.79
    nitromethane 1455.36
    1,2-diethoxyethane 470.15
    benzonitrile 229.71
    trioctyl phosphate 96.71
    1-bromopropane 224.98
    gamma-valerolactone 1361.69
    n-decanol 99.89
    triethyl phosphate 120.78
    4-methyl-2-pentanol 284.16
    propionitrile 323.59
    vinylene carbonate 376.23
    1,1,2-trichlorotrifluoroethane 1004.45
    DMS 209.83
    cumene 60.78
    2-octanol 123.63
    2-hexanone 444.39
    octyl acetate 139.17
    limonene 119.32
    1,2-dimethoxyethane 1020.14
    ethyl orthosilicate 123.7
    tributyl phosphate 128.27
    diacetone alcohol 799.22
    N,N-dimethylaniline 142.97
    acrylonitrile 424.93
    aniline 229.59
    1,3-propanediol 1414.67
    bromobenzene 122.97
    dibromomethane 298.63
    1,1,2,2-tetrachloroethane 706.31
    2-methyl-cyclohexyl acetate 241.31
    tetrabutyl urea 172.14
    diisobutyl methanol 155.55
    2-phenylethanol 263.2
    styrene 76.59
    dioctyl adipate 188.19
    dimethyl sulfate 296.36
    ethyl butyrate 300.95
    methyl lactate 327.51
    butyl lactate 282.61
    diethyl carbonate 160.21
    propanediol butyl ether 532.02
    triethyl orthoformate 189.43
    p-tert-butyltoluene 67.17
    methyl 4-tert-butylbenzoate 225.82
    morpholine 1168.65
    tert-butylamine 644.96
    n-dodecanol 70.76
    dimethoxymethane 711.42
    ethylene carbonate 329.32
    cyrene 338.61
    2-ethoxyethyl acetate 326.12
    2-ethylhexyl acetate 315.21
    1,2,4-trichlorobenzene 202.18
    4-methylpyridine 376.3
    dibutyl ether 174.91
    2,6-dimethyl-4-heptanol 155.55
    DEF 678.89
    dimethyl isosorbide 588.09
    tetrachloroethylene 494.93
    eugenol 253.44
    triacetin 293.39
    span 80 366.62
    1,4-butanediol 528.38
    1,1-dichloroethane 326.26
    2-methyl-1-pentanol 503.08
    methyl formate 506.23
    2-methyl-1-butanol 695.91
    n-decane 12.33
    butyronitrile 433.08
    3,7-dimethyl-1-octanol 193.09
    1-chlorooctane 71.66
    1-chlorotetradecane 25.41
    n-nonane 12.46
    undecane 8.67
    tert-butylcyclohexane 31.31
    cyclooctane 17.72
    cyclopentanol 962.66
    tetrahydropyran 739.46
    tert-amyl methyl ether 326.61
    2,5,8-trioxanonane 637.37
    1-hexene 188.85
    2-isopropoxyethanol 617.62
    2,2,2-trifluoroethanol 297.57
    methyl butyrate 487.17

    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