Petroselinic Acid

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  • Identifiers

    CAS number
    593-39-5

    Molecular formula
    C18H34O2

    SMILES
    CCCCCCCCCCC/C=C\CCCCC(=O)O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fatty 82.21%
    Waxy 69.8%
    Oily 53.7%
    Dairy 30.58%
    Creamy 27.58%
    Milky 25.02%
    Meaty 24.6%
    Odorless 23.08%
    Savory 22.69%
    Sweet 21.62%

     

    Flavor
    Fatty 52.86%
    Waxy 42.76%
    Faint 34.23%
    Fat 29.29%
    Mild 28.05%
    Slightly waxy 24.65%
    Oily 23.87%
    Bland 23.72%
    Bay oil 22.91%
    Odorless 21.79%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.3

    pKa est.
    7.07 (neutral)

    Molecular weight
    282.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    359°C

    Flash point

    • 192.75 ˚C est.

  • Synonyms

    • PETROSELINIC ACID
    • cis-6-Octadecenoic acid
    • 593-39-5
    • Petroselic acid
    • 6Z-octadecenoic acid
    • (6Z)-Octadecenoic acid
    • cis-octadec-6-enoic acid
    • 3A10DOC461
    • Petroselenic acid
    • CHEBI:28194
    • DTXSID301026575
    • 18:1(N-12)
    • RefChem:860456
    • Fatty Acid 18:1 n-12
    • DTXCID101510732
    • 209-789-8
    • (Z)-Octadec-6-enoic acid
    • (6Z)-6-Octadecenoic acid
    • 6-Octadecenoic acid, (Z)-
    • (Z)-6-octadecenoic acid
    • (6Z)-octadec-6-enoic acid
    • Petroselinsaeure
    • Petroseleninsaeure
    • Octadec-6c-ensaere
    • 6-octadecylenic acid
    • cis-petroselinic acid
    • 5-heptadecylene-1-carboxylic acid
    • (6Z)-petroselinic acid
    • MFCD00046561
    • delta-5-octadecylenic acid
    • cis-omega-12-octadecenoic acid
    • cis-Delta(6)-octadecenoic acid
    • 6-Octadecenoic acid, (6Z)-
    • C18:1n-12
    • UNII-3A10DOC461
    • EINECS 209-789-8
    • AI3-36446
    • bmse000852
    • (6Z)octadec-6-enoic acid
    • cis- -6-Octadecenoic acid
    • SCHEMBL93332
    • Octadecenoic acid, 6-(Z)-
    • PETROSELINIC ACID [MI]
    • (6Z)-6-Octadecenoic acid #
    • orb1302495
    • SCHEMBL4338597
    • CHEMBL3139878
    • Petroselinic acid, >=99%, powder
    • LMFA01030066
    • Petroselinic acid, analytical standard
    • AKOS024257458
    • CIS-.DELTA.6-OCTADECENOIC ACID
    • EBC-616017
    • BP-40879
    • SY108938
    • HY-113362
    • CS-0062298
    • NS00042695
    • O0009
    • ST51037420
    • CIS-5-HEPTADECYLENE-1-CARBOXYLIC ACID
    • C08363
    • D91785
    • Q2080732
    • 0DA8F903-431D-46A3-A3AC-0E0BE12DC1EE
    • Petroselinic acid; Petroselic acid; 5-heptadecylene-1-carboxylic acid; delta-5-octadecylenic acid; cis-6-octadecenoic acid; C18:1n-12
    • 593-39-5

  • Applications

    Petroselinic acid (CAS 593-39-5) is an 18-carbon monounsaturated fatty acid found in parsley oil. In industry it is used as a renewable feedstock for the synthesis of specialty esters, fatty alcohols and other oleochemical derivatives that serve as building blocks for cosmetics and personal care formulations and as surfactant precursors. It is also used as an intermediate for polymer and plasticizer applications, including waxes and lubricants, and can contribute to coatings and inks formulations as a fatty-acid component. In the fragrance sector, derivatives of petroselinic can serve as fragrance precursors or assist in perfumery blends. It may appear in household cleaners as part of oleochemical surfactants and related products. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 190.28
    methanol 127.99
    isopropanol 217.59
    water 0.01
    ethyl acetate 193.08
    n-propanol 173.93
    acetone 187.7
    n-butanol 201.52
    acetonitrile 40.58
    DMF 264.9
    toluene 65.42
    isobutanol 157.51
    1,4-dioxane 255.23
    methyl acetate 98.43
    THF 860.17
    2-butanone 212.84
    n-pentanol 183.46
    sec-butanol 187.81
    n-hexane 69.56
    ethylene glycol 5.4
    NMP 367.32
    cyclohexane 112.39
    DMSO 460.54
    n-butyl acetate 303.17
    n-octanol 109.6
    chloroform 268.38
    n-propyl acetate 278.31
    acetic acid 62.38
    dichloromethane 268.04
    cyclohexanone 479.07
    propylene glycol 28.91
    isopropyl acetate 229.73
    DMAc 375.98
    2-ethoxyethanol 250.1
    isopentanol 248.3
    n-heptane 47.47
    ethyl formate 73.29
    1,2-dichloroethane 266.29
    n-hexanol 176.99
    2-methoxyethanol 251.71
    isobutyl acetate 216.13
    tetrachloromethane 69.12
    n-pentyl acetate 307.25
    transcutol 1073.76
    n-heptanol 118.06
    ethylbenzene 72.78
    MIBK 294.86
    2-propoxyethanol 295.4
    tert-butanol 315.0
    MTBE 361.19
    2-butoxyethanol 251.0
    propionic acid 75.37
    o-xylene 68.73
    formic acid 10.97
    diethyl ether 267.51
    m-xylene 73.86
    p-xylene 87.96
    chlorobenzene 95.01
    dimethyl carbonate 33.56
    n-octane 19.75
    formamide 22.44
    cyclopentanone 440.84
    2-pentanone 290.01
    anisole 149.07
    cyclopentyl methyl ether 394.67
    gamma-butyrolactone 320.91
    1-methoxy-2-propanol 313.23
    pyridine 167.88
    3-pentanone 162.67
    furfural 223.87
    n-dodecane 11.6
    diethylene glycol 97.41
    diisopropyl ether 127.33
    tert-amyl alcohol 279.85
    acetylacetone 254.11
    n-hexadecane 13.78
    acetophenone 172.52
    methyl propionate 126.93
    isopentyl acetate 323.22
    trichloroethylene 331.12
    n-nonanol 111.81
    cyclohexanol 240.13
    benzyl alcohol 100.37
    2-ethylhexanol 154.03
    isooctanol 131.15
    dipropyl ether 294.84
    1,2-dichlorobenzene 119.03
    ethyl lactate 94.21
    propylene carbonate 182.65
    n-methylformamide 69.04
    2-pentanol 186.06
    n-pentane 37.24
    1-propoxy-2-propanol 317.93
    1-methoxy-2-propyl acetate 277.97
    2-(2-methoxypropoxy) propanol 211.05
    mesitylene 64.84
    ε-caprolactone 381.06
    p-cymene 62.71
    epichlorohydrin 423.32
    1,1,1-trichloroethane 242.07
    2-aminoethanol 38.74
    morpholine-4-carbaldehyde 317.64
    sulfolane 589.84
    2,2,4-trimethylpentane 30.64
    2-methyltetrahydrofuran 546.72
    n-hexyl acetate 314.47
    isooctane 25.36
    2-(2-butoxyethoxy)ethanol 328.7
    sec-butyl acetate 234.2
    tert-butyl acetate 333.77
    decalin 52.64
    glycerin 39.71
    diglyme 598.93
    acrylic acid 34.74
    isopropyl myristate 119.39
    n-butyric acid 231.33
    acetyl acetate 88.9
    di(2-ethylhexyl) phthalate 84.45
    ethyl propionate 200.01
    nitromethane 110.78
    1,2-diethoxyethane 435.54
    benzonitrile 98.33
    trioctyl phosphate 72.19
    1-bromopropane 222.41
    gamma-valerolactone 548.59
    n-decanol 76.96
    triethyl phosphate 111.28
    4-methyl-2-pentanol 142.73
    propionitrile 70.22
    vinylene carbonate 112.9
    1,1,2-trichlorotrifluoroethane 242.75
    DMS 114.65
    cumene 65.39
    2-octanol 101.75
    2-hexanone 308.26
    octyl acetate 134.8
    limonene 122.49
    1,2-dimethoxyethane 485.87
    ethyl orthosilicate 126.83
    tributyl phosphate 92.73
    diacetone alcohol 334.92
    N,N-dimethylaniline 129.77
    acrylonitrile 53.88
    aniline 77.51
    1,3-propanediol 98.78
    bromobenzene 107.94
    dibromomethane 214.71
    1,1,2,2-tetrachloroethane 399.64
    2-methyl-cyclohexyl acetate 230.73
    tetrabutyl urea 137.39
    diisobutyl methanol 115.14
    2-phenylethanol 117.51
    styrene 76.18
    dioctyl adipate 171.99
    dimethyl sulfate 81.52
    ethyl butyrate 251.21
    methyl lactate 68.72
    butyl lactate 198.47
    diethyl carbonate 114.14
    propanediol butyl ether 197.21
    triethyl orthoformate 202.0
    p-tert-butyltoluene 64.96
    methyl 4-tert-butylbenzoate 202.98
    morpholine 458.81
    tert-butylamine 218.2
    n-dodecanol 55.0
    dimethoxymethane 220.94
    ethylene carbonate 113.42
    cyrene 182.24
    2-ethoxyethyl acetate 289.05
    2-ethylhexyl acetate 254.28
    1,2,4-trichlorobenzene 134.76
    4-methylpyridine 193.86
    dibutyl ether 279.58
    2,6-dimethyl-4-heptanol 115.14
    DEF 291.66
    dimethyl isosorbide 404.03
    tetrachloroethylene 234.42
    eugenol 164.95
    triacetin 247.49
    span 80 205.76
    1,4-butanediol 38.2
    1,1-dichloroethane 215.65
    2-methyl-1-pentanol 193.75
    methyl formate 34.94
    2-methyl-1-butanol 192.2
    n-decane 26.23
    butyronitrile 132.51
    3,7-dimethyl-1-octanol 140.41
    1-chlorooctane 109.21
    1-chlorotetradecane 35.57
    n-nonane 26.06
    undecane 16.32
    tert-butylcyclohexane 46.73
    cyclooctane 32.62
    cyclopentanol 219.27
    tetrahydropyran 519.08
    tert-amyl methyl ether 273.16
    2,5,8-trioxanonane 366.29
    1-hexene 167.15
    2-isopropoxyethanol 234.6
    2,2,2-trifluoroethanol 18.33
    methyl butyrate 289.0

    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