5-Methyl-3-heptene (cis-and trans-mixture)

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  • Identifiers

    CAS number
    13172-91-3

    Molecular formula
    C8H16

    SMILES
    CC/C=C/C(C)CC

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Gassy 52.77%
    Green 40.66%
    Herbal 38.78%
    Fresh 38.31%
    Citrus 38.17%
    Sweet 24.44%
    Woody 23.95%
    Lemon 23.26%
    Terpenic 21.98%
    Fruity 20.73%

     

    Flavor
    Citrus 32.97%
    Fresh 26.37%
    Alkane 23.83%
    Gasoline 22.73%
    Delicate 20.18%
    Low 20.11%
    Bloody 20.09%
    Diterpene 19.9%
    Glue 19.76%
    Oriental 19.76%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    9.59 (weak base)

    Molecular weight
    112.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    114°C

    Flash point

    • 9.0 ˚C est.

  • Synonyms

    • 13172-91-3
    • RefChem:537085
    • 5-Methyl-3-heptene (cis-and trans-mixture)
    • 672-628-9
    • 5-Methyl-3-heptene
    • (E)-5-Methylhept-3-ene
    • 3-Heptene, 5-methyl-
    • 53510-18-2
    • MFCD00049124
    • (3E)-5-METHYLHEPT-3-ENE
    • SCHEMBL56066
    • (3E)-5-Methyl-3-heptene
    • 3-Heptene, 5-methyl-, trans
    • SCHEMBL1586681
    • SCHEMBL2119479
    • SCHEMBL2120908
    • SCHEMBL5985909
    • SCHEMBL7007773
    • SCHEMBL8320843
    • 5-Methyl-3-heptene(cis+trans)
    • SCHEMBL11793297
    • DTXSID801378123
    • BS-20653
    • T71711
    • 53510-18-2

  • Applications

    5-Methyl-3-heptene (cis-and trans-mixture), CAS 13172-91-3, is used primarily as a fragrance ingredient and odorant in perfumery and cosmetics, providing distinctive notes and serving as a building block for downstream fragrance chemistry; it may also function as a flavor precursor in flavor applications, contributing to aroma profiles in select products; in industrial manufacturing it serves as a synthetic intermediate for fragrance and flavor formulations and can act as a processing aid or solvent in formulation operations; in household products such as cleaners and air fresheners, it is employed as a fragrance additive to impart desirable olfactory characteristics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 679.73
    methanol 220.66
    isopropanol 852.0
    water 0.02
    ethyl acetate 989.37
    n-propanol 761.37
    acetone 799.67
    n-butanol 1127.56
    acetonitrile 526.24
    DMF 390.03
    toluene 1033.83
    isobutanol 700.44
    1,4-dioxane 1696.59
    methyl acetate 612.41
    THF 3242.72
    2-butanone 1027.77
    n-pentanol 778.77
    sec-butanol 1122.58
    n-hexane 2152.5
    ethylene glycol 30.48
    NMP 472.51
    cyclohexane 2229.31
    DMSO 586.55
    n-butyl acetate 3266.53
    n-octanol 918.02
    chloroform 1911.49
    n-propyl acetate 795.36
    acetic acid 227.66
    dichloromethane 1676.47
    cyclohexanone 1513.81
    propylene glycol 98.87
    isopropyl acetate 724.92
    DMAc 363.98
    2-ethoxyethanol 388.39
    isopentanol 1111.92
    n-heptane 3956.71
    ethyl formate 368.43
    1,2-dichloroethane 1185.87
    n-hexanol 2687.65
    2-methoxyethanol 481.8
    isobutyl acetate 561.52
    tetrachloromethane 607.8
    n-pentyl acetate 1012.28
    transcutol 1671.37
    n-heptanol 920.74
    ethylbenzene 586.55
    MIBK 781.85
    2-propoxyethanol 1381.43
    tert-butanol 1397.38
    MTBE 2151.32
    2-butoxyethanol 676.43
    propionic acid 287.35
    o-xylene 545.52
    formic acid 16.43
    diethyl ether 2284.49
    m-xylene 654.49
    p-xylene 649.76
    chlorobenzene 751.2
    dimethyl carbonate 99.56
    n-octane 851.47
    formamide 29.66
    cyclopentanone 1277.72
    2-pentanone 1111.52
    anisole 585.53
    cyclopentyl methyl ether 1792.91
    gamma-butyrolactone 849.04
    1-methoxy-2-propanol 592.75
    pyridine 1310.14
    3-pentanone 721.3
    furfural 533.12
    n-dodecane 371.78
    diethylene glycol 312.66
    diisopropyl ether 886.69
    tert-amyl alcohol 1366.18
    acetylacetone 597.29
    n-hexadecane 420.74
    acetophenone 380.42
    methyl propionate 488.46
    isopentyl acetate 2422.9
    trichloroethylene 1383.73
    n-nonanol 782.47
    cyclohexanol 1199.77
    benzyl alcohol 293.6
    2-ethylhexanol 2615.79
    isooctanol 776.9
    dipropyl ether 3880.72
    1,2-dichlorobenzene 573.91
    ethyl lactate 173.12
    propylene carbonate 568.15
    n-methylformamide 139.36
    2-pentanol 1094.57
    n-pentane 1550.16
    1-propoxy-2-propanol 1686.83
    1-methoxy-2-propyl acetate 1059.24
    2-(2-methoxypropoxy) propanol 532.19
    mesitylene 471.68
    ε-caprolactone 1150.7
    p-cymene 934.36
    epichlorohydrin 1300.84
    1,1,1-trichloroethane 1560.5
    2-aminoethanol 107.85
    morpholine-4-carbaldehyde 536.47
    sulfolane 830.61
    2,2,4-trimethylpentane 534.22
    2-methyltetrahydrofuran 3134.04
    n-hexyl acetate 1263.02
    isooctane 528.5
    2-(2-butoxyethoxy)ethanol 764.24
    sec-butyl acetate 571.4
    tert-butyl acetate 822.69
    decalin 673.8
    glycerin 87.32
    diglyme 1275.07
    acrylic acid 146.44
    isopropyl myristate 576.38
    n-butyric acid 792.03
    acetyl acetate 377.57
    di(2-ethylhexyl) phthalate 311.89
    ethyl propionate 594.6
    nitromethane 283.7
    1,2-diethoxyethane 1942.78
    benzonitrile 594.71
    trioctyl phosphate 316.92
    1-bromopropane 2404.04
    gamma-valerolactone 985.55
    n-decanol 602.21
    triethyl phosphate 399.27
    4-methyl-2-pentanol 672.77
    propionitrile 756.43
    vinylene carbonate 367.84
    1,1,2-trichlorotrifluoroethane 422.89
    DMS 315.41
    cumene 398.91
    2-octanol 758.95
    2-hexanone 1069.55
    octyl acetate 634.21
    limonene 1890.24
    1,2-dimethoxyethane 1226.86
    ethyl orthosilicate 488.2
    tributyl phosphate 369.65
    diacetone alcohol 621.94
    N,N-dimethylaniline 395.64
    acrylonitrile 470.55
    aniline 572.11
    1,3-propanediol 249.97
    bromobenzene 1007.35
    dibromomethane 1843.82
    1,1,2,2-tetrachloroethane 1251.34
    2-methyl-cyclohexyl acetate 925.74
    tetrabutyl urea 461.94
    diisobutyl methanol 1213.28
    2-phenylethanol 713.51
    styrene 653.96
    dioctyl adipate 566.47
    dimethyl sulfate 119.66
    ethyl butyrate 1663.21
    methyl lactate 125.18
    butyl lactate 424.17
    diethyl carbonate 716.48
    propanediol butyl ether 391.06
    triethyl orthoformate 1068.44
    p-tert-butyltoluene 865.01
    methyl 4-tert-butylbenzoate 452.21
    morpholine 1849.77
    tert-butylamine 1510.92
    n-dodecanol 498.91
    dimethoxymethane 492.98
    ethylene carbonate 389.53
    cyrene 268.59
    2-ethoxyethyl acetate 718.9
    2-ethylhexyl acetate 2217.83
    1,2,4-trichlorobenzene 579.73
    4-methylpyridine 1325.92
    dibutyl ether 2393.67
    2,6-dimethyl-4-heptanol 1213.28
    DEF 776.9
    dimethyl isosorbide 862.32
    tetrachloroethylene 734.92
    eugenol 354.4
    triacetin 464.93
    span 80 667.92
    1,4-butanediol 96.76
    1,1-dichloroethane 1504.94
    2-methyl-1-pentanol 777.7
    methyl formate 102.2
    2-methyl-1-butanol 987.76
    n-decane 713.41
    butyronitrile 1339.52
    3,7-dimethyl-1-octanol 1095.27
    1-chlorooctane 1220.69
    1-chlorotetradecane 455.5
    n-nonane 902.03
    undecane 487.33
    tert-butylcyclohexane 664.56
    cyclooctane 1003.06
    cyclopentanol 931.4
    tetrahydropyran 3541.48
    tert-amyl methyl ether 1471.54
    2,5,8-trioxanonane 789.06
    1-hexene 3000.87
    2-isopropoxyethanol 416.59
    2,2,2-trifluoroethanol 35.44
    methyl butyrate 819.87

    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