Methyl sorbate

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  • Identifiers

    CAS number
    1515-80-6

    Molecular formula
    C7H10O2

    SMILES
    C/C=C/C=C/C(=O)OC

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1448.0

  • Odor profile

    Fruity 95.23%
    Green 81.69%
    Sweet 74.97%
    Tropical 53.72%
    Pineapple 51.04%
    Apple 45.77%
    Fresh 45.39%
    Spicy 43.27%
    Pungent 42.43%
    Sharp 40.89%

    Scent© AI

  • Properties

    XLogP3-AA
    1.6

    Molecular weight
    126.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • 5 °C

    Boiling point

    • 180.00 °C. @ 760.00 mm Hg

    Flash point est.
    54.17 ˚C

    Solubility expt.

    • Slightly soluble in water; miscible in oils
    • soluble (in ethanol)

  • Synonyms

    • Methyl sorbate
    • 689-89-4
    • methyl (2E,4E)-hexa-2,4-dienoate
    • Methyl hexa-2,4-dienoate
    • 1515-80-6
    • 2,4-HEXADIENOIC ACID, METHYL ESTER
    • Sorbic acid, methyl ester
    • Sorbic acid methyl ester
    • Methyl (E,E)-sorbate
    • Methyl (2E,4E)-hexadienoate
    • Methyl 2,4-hexadienoate
    • FEMA No. 3714
    • 2-trans,4-trans-Methyl sorbate
    • 2,4-Hexadienoic acid,methyl ester, (2E,4E)-
    • Methyl trans,trans-sorbate
    • Methyl (E,E)-hexa-2,4-dienoate
    • Methyl sorbate, (E,E)-
    • Sorbic acid, methyl ester, (E,E)-
    • (2E,4E)-methyl hexa-2,4-dienoate
    • 2-trans-4-trans-Methyl sorbate
    • 2,4-HEXADIENOIC ACID, METHYL ESTER, (E,E)-
    • Methyl (E,E)-2,4-hexadienoate
    • EINECS 211-712-8
    • Methyl 2,4-hexadienoate, (E,E)-
    • 2,4-Hexadienoic acid, methyl ester, (2E,4E)-
    • METHYL SORBATE [FHFI]
    • (E,E)-2,4-hexadienoic acid methyl ester
    • AI3-30202
    • J3048615R1
    • DTXSID30862370
    • MFCD00038319
    • (2E,4E)-HEXA-2,4-DIENOIC ACID METHYL ESTER
    • Methyl-sorbate
    • Methyl (2E,4E)-2,4-hexadienoate
    • UNII-J3048615R1
    • EINECS 216-160-1
    • NSC 33701
    • (e,e)-Methyl sorbate
    • SCHEMBL166359
    • Methyl ester(e,e)-Sorbic acid
    • CHEMBL250421
    • FEMA 3714
    • (E,E)-Methyl 2,4-hexadienoate
    • 2,4-Hexadienoic acid methylester
    • DTXCID80820405
    • CHEBI:184593
    • LMFA07010967
    • AKOS015836368
    • AT35159
    • HY-W068700
    • BS-44927
    • LS-13294
    • Methyl ester(E,E)-2,4-Hexadienoic acid
    • 2,4-Hexadienoic acid, methyl ester (9CI)
    • CS-0069857
    • Methyl ester(2E,4E)-2,4-Hexadienoic acid
    • NS00042315
    • EN300-343813
    • H10763
    • trans-trans-hexa-2,4-dienoic acid methyl ester
    • Q27281080

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 752.14
    methanol 848.68
    isopropanol 518.6
    water 1.75
    ethyl acetate 620.18
    n-propanol 535.27
    acetone 803.26
    n-butanol 480.28
    acetonitrile 688.33
    DMF 1132.32
    toluene 276.28
    isobutanol 401.54
    1,4-dioxane 1101.79
    methyl acetate 583.75
    THF 1157.28
    2-butanone 608.36
    n-pentanol 344.24
    sec-butanol 501.55
    n-hexane 52.68
    ethylene glycol 166.52
    NMP 1095.85
    cyclohexane 101.57
    DMSO 924.29
    n-butyl acetate 320.64
    n-octanol 133.48
    chloroform 1395.48
    n-propyl acetate 301.42
    acetic acid 887.21
    dichloromethane 1386.39
    cyclohexanone 773.74
    propylene glycol 182.96
    isopropyl acetate 302.8
    DMAc 845.36
    2-ethoxyethanol 476.62
    isopentanol 415.07
    n-heptane 27.34
    ethyl formate 350.98
    1,2-dichloroethane 785.42
    n-hexanol 299.34
    2-methoxyethanol 833.72
    isobutyl acetate 174.69
    tetrachloromethane 203.49
    n-pentyl acetate 177.06
    transcutol 1180.3
    n-heptanol 121.81
    ethylbenzene 143.25
    MIBK 240.54
    2-propoxyethanol 434.92
    tert-butanol 820.03
    MTBE 570.28
    2-butoxyethanol 241.45
    propionic acid 534.82
    o-xylene 174.0
    formic acid 297.1
    diethyl ether 549.06
    m-xylene 172.66
    p-xylene 188.79
    chlorobenzene 346.4
    dimethyl carbonate 186.34
    n-octane 12.25
    formamide 482.77
    cyclopentanone 940.51
    2-pentanone 472.53
    anisole 346.63
    cyclopentyl methyl ether 502.01
    gamma-butyrolactone 1045.91
    1-methoxy-2-propanol 518.53
    pyridine 841.04
    3-pentanone 347.09
    furfural 784.98
    n-dodecane 12.59
    diethylene glycol 353.83
    diisopropyl ether 125.45
    tert-amyl alcohol 645.99
    acetylacetone 454.15
    n-hexadecane 14.46
    acetophenone 287.31
    methyl propionate 450.98
    isopentyl acetate 281.38
    trichloroethylene 1579.79
    n-nonanol 115.64
    cyclohexanol 492.08
    benzyl alcohol 275.98
    2-ethylhexanol 177.3
    isooctanol 102.44
    dipropyl ether 167.75
    1,2-dichlorobenzene 313.15
    ethyl lactate 139.48
    propylene carbonate 477.55
    n-methylformamide 560.26
    2-pentanol 336.5
    n-pentane 55.32
    1-propoxy-2-propanol 281.43
    1-methoxy-2-propyl acetate 276.17
    2-(2-methoxypropoxy) propanol 272.03
    mesitylene 108.5
    ε-caprolactone 615.85
    p-cymene 84.44
    epichlorohydrin 1077.08
    1,1,1-trichloroethane 764.2
    2-aminoethanol 323.9
    morpholine-4-carbaldehyde 801.62
    sulfolane 1061.91
    2,2,4-trimethylpentane 38.56
    2-methyltetrahydrofuran 975.22
    n-hexyl acetate 270.74
    isooctane 25.0
    2-(2-butoxyethoxy)ethanol 349.34
    sec-butyl acetate 210.65
    tert-butyl acetate 336.91
    decalin 50.47
    glycerin 248.41
    diglyme 634.38
    acrylic acid 475.44
    isopropyl myristate 102.74
    n-butyric acid 641.59
    acetyl acetate 362.27
    di(2-ethylhexyl) phthalate 112.74
    ethyl propionate 292.85
    nitromethane 1166.03
    1,2-diethoxyethane 359.65
    benzonitrile 345.13
    trioctyl phosphate 76.0
    1-bromopropane 474.78
    gamma-valerolactone 966.47
    n-decanol 82.98
    triethyl phosphate 121.5
    4-methyl-2-pentanol 170.76
    propionitrile 494.04
    vinylene carbonate 439.39
    1,1,2-trichlorotrifluoroethane 713.15
    DMS 248.67
    cumene 96.75
    2-octanol 91.26
    2-hexanone 297.62
    octyl acetate 132.86
    limonene 132.62
    1,2-dimethoxyethane 708.31
    ethyl orthosilicate 119.38
    tributyl phosphate 102.53
    diacetone alcohol 369.57
    N,N-dimethylaniline 217.85
    acrylonitrile 606.28
    aniline 399.88
    1,3-propanediol 421.35
    bromobenzene 383.62
    dibromomethane 845.07
    1,1,2,2-tetrachloroethane 1093.86
    2-methyl-cyclohexyl acetate 196.59
    tetrabutyl urea 128.37
    diisobutyl methanol 104.2
    2-phenylethanol 241.43
    styrene 205.09
    dioctyl adipate 162.57
    dimethyl sulfate 304.04
    ethyl butyrate 236.86
    methyl lactate 205.48
    butyl lactate 141.19
    diethyl carbonate 182.15
    propanediol butyl ether 220.47
    triethyl orthoformate 160.79
    p-tert-butyltoluene 81.33
    methyl 4-tert-butylbenzoate 218.55
    morpholine 1303.0
    tert-butylamine 503.7
    n-dodecanol 63.07
    dimethoxymethane 508.19
    ethylene carbonate 352.23
    cyrene 266.29
    2-ethoxyethyl acetate 275.61
    2-ethylhexyl acetate 225.51
    1,2,4-trichlorobenzene 378.81
    4-methylpyridine 714.7
    dibutyl ether 165.46
    2,6-dimethyl-4-heptanol 104.2
    DEF 623.34
    dimethyl isosorbide 410.63
    tetrachloroethylene 700.29
    eugenol 238.61
    triacetin 272.01
    span 80 229.54
    1,4-butanediol 157.6
    1,1-dichloroethane 837.99
    2-methyl-1-pentanol 321.68
    methyl formate 390.94
    2-methyl-1-butanol 419.71
    n-decane 19.53
    butyronitrile 479.08
    3,7-dimethyl-1-octanol 141.52
    1-chlorooctane 91.85
    1-chlorotetradecane 37.53
    n-nonane 18.43
    undecane 15.33
    tert-butylcyclohexane 45.23
    cyclooctane 24.65
    cyclopentanol 506.44
    tetrahydropyran 956.94
    tert-amyl methyl ether 382.55
    2,5,8-trioxanonane 441.76
    1-hexene 190.88
    2-isopropoxyethanol 312.7
    2,2,2-trifluoroethanol 254.0
    methyl butyrate 387.71

    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
Artemisia macrocephala (China) Artemisia macrocephala Jacq. ex Bess., fam. Asteraceae (Compositae) 3.09%
Soursop, fruit Annona muricata L., fam. Annonaceae 0.05%