1,3-Cyclohexadiene, 2-methyl-5-(1-methylethenyl)-

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  • Identifiers

    CAS number
    21195-59-5

    Molecular formula
    C10H14

    SMILES
    CC1=CCC(C=C1)C(=C)C

    Retention indicies (RI)

    • Carbowax: 1425.0

  • Odor profile

    Citrus 60.13%
    Herbal 60.11%
    Woody 54.5%
    Spicy 54.44%
    Terpenic 53.25%
    Lemon 45.95%
    Fresh 44.25%
    Mint 42.8%
    Sweet 38.82%
    Pine 34.04%

    Scent© AI

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    9.28 (weak base)

    Molecular weight
    134.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    172°C

    Flash point est.
    60.87 ˚C

  • Synonyms

    • 1,5,8-p-Menthatriene
    • p-mentha-1,5,8-triene
    • 21195-59-5
    • 1,3-Cyclohexadiene, 2-methyl-5-(1-methylethenyl)-
    • 2-methyl-5-prop-1-en-2-ylcyclohexa-1,3-diene
    • Re.: Scifinder
    • p-menth-1,5,8-triene
    • DTXSID30335796
    • NJLNIOKPXKKALD-UHFFFAOYSA-N
    • 5-isopropenyl-2-methyl-1,3-cyclohexadiene
    • 2-Methyl-5-(prop-1-en-2-yl)cyclohexa-1,3-diene

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 292.04
    methanol 128.28
    isopropanol 219.93
    water 0.06
    ethyl acetate 511.48
    n-propanol 236.91
    acetone 231.23
    n-butanol 292.76
    acetonitrile 229.53
    DMF 126.4
    toluene 478.94
    isobutanol 150.58
    1,4-dioxane 926.21
    methyl acetate 259.9
    THF 1266.63
    2-butanone 325.37
    n-pentanol 187.1
    sec-butanol 223.12
    n-hexane 166.56
    ethylene glycol 12.22
    NMP 134.61
    cyclohexane 280.53
    DMSO 146.59
    n-butyl acetate 709.55
    n-octanol 182.34
    chloroform 784.7
    n-propyl acetate 221.87
    acetic acid 96.09
    dichloromethane 676.39
    cyclohexanone 382.41
    propylene glycol 36.39
    isopropyl acetate 303.55
    DMAc 162.94
    2-ethoxyethanol 160.37
    isopentanol 230.22
    n-heptane 321.55
    ethyl formate 155.81
    1,2-dichloroethane 359.97
    n-hexanol 521.01
    2-methoxyethanol 245.5
    isobutyl acetate 151.23
    tetrachloromethane 151.15
    n-pentyl acetate 214.99
    transcutol 963.66
    n-heptanol 163.97
    ethylbenzene 187.27
    MIBK 216.77
    2-propoxyethanol 412.25
    tert-butanol 286.0
    MTBE 490.26
    2-butoxyethanol 174.12
    propionic acid 88.11
    o-xylene 188.22
    formic acid 15.36
    diethyl ether 833.44
    m-xylene 258.17
    p-xylene 194.17
    chlorobenzene 284.98
    dimethyl carbonate 62.64
    n-octane 70.69
    formamide 32.26
    cyclopentanone 332.24
    2-pentanone 345.78
    anisole 293.42
    cyclopentyl methyl ether 529.16
    gamma-butyrolactone 258.16
    1-methoxy-2-propanol 241.55
    pyridine 631.37
    3-pentanone 246.29
    furfural 213.57
    n-dodecane 41.83
    diethylene glycol 124.98
    diisopropyl ether 243.75
    tert-amyl alcohol 244.59
    acetylacetone 254.3
    n-hexadecane 48.04
    acetophenone 168.88
    methyl propionate 225.94
    isopentyl acetate 487.71
    trichloroethylene 546.19
    n-nonanol 172.34
    cyclohexanol 243.81
    benzyl alcohol 123.45
    2-ethylhexanol 371.34
    isooctanol 124.4
    dipropyl ether 842.19
    1,2-dichlorobenzene 198.14
    ethyl lactate 58.32
    propylene carbonate 189.69
    n-methylformamide 61.32
    2-pentanol 228.62
    n-pentane 166.85
    1-propoxy-2-propanol 407.96
    1-methoxy-2-propyl acetate 438.03
    2-(2-methoxypropoxy) propanol 230.59
    mesitylene 145.86
    ε-caprolactone 320.69
    p-cymene 189.59
    epichlorohydrin 443.81
    1,1,1-trichloroethane 392.08
    2-aminoethanol 46.7
    morpholine-4-carbaldehyde 247.84
    sulfolane 178.8
    2,2,4-trimethylpentane 56.92
    2-methyltetrahydrofuran 916.85
    n-hexyl acetate 324.69
    isooctane 59.98
    2-(2-butoxyethoxy)ethanol 302.28
    sec-butyl acetate 185.81
    tert-butyl acetate 294.73
    decalin 88.68
    glycerin 38.1
    diglyme 528.66
    acrylic acid 50.81
    isopropyl myristate 153.66
    n-butyric acid 249.15
    acetyl acetate 222.21
    di(2-ethylhexyl) phthalate 115.76
    ethyl propionate 212.21
    nitromethane 132.94
    1,2-diethoxyethane 826.95
    benzonitrile 202.69
    trioctyl phosphate 74.66
    1-bromopropane 495.75
    gamma-valerolactone 341.51
    n-decanol 129.2
    triethyl phosphate 121.52
    4-methyl-2-pentanol 141.1
    propionitrile 242.97
    vinylene carbonate 148.08
    1,1,2-trichlorotrifluoroethane 134.42
    DMS 149.06
    cumene 113.86
    2-octanol 112.43
    2-hexanone 249.46
    octyl acetate 186.06
    limonene 318.45
    1,2-dimethoxyethane 447.05
    ethyl orthosilicate 138.45
    tributyl phosphate 96.25
    diacetone alcohol 194.88
    N,N-dimethylaniline 170.71
    acrylonitrile 168.71
    aniline 267.99
    1,3-propanediol 106.52
    bromobenzene 366.99
    dibromomethane 569.42
    1,1,2,2-tetrachloroethane 400.85
    2-methyl-cyclohexyl acetate 248.48
    tetrabutyl urea 123.96
    diisobutyl methanol 198.5
    2-phenylethanol 251.71
    styrene 226.1
    dioctyl adipate 178.8
    dimethyl sulfate 56.89
    ethyl butyrate 436.39
    methyl lactate 58.27
    butyl lactate 100.2
    diethyl carbonate 223.83
    propanediol butyl ether 117.69
    triethyl orthoformate 271.55
    p-tert-butyltoluene 190.12
    methyl 4-tert-butylbenzoate 167.89
    morpholine 956.22
    tert-butylamine 250.93
    n-dodecanol 102.95
    dimethoxymethane 254.78
    ethylene carbonate 143.15
    cyrene 109.38
    2-ethoxyethyl acetate 284.49
    2-ethylhexyl acetate 446.64
    1,2,4-trichlorobenzene 219.28
    4-methylpyridine 510.14
    dibutyl ether 428.88
    2,6-dimethyl-4-heptanol 198.5
    DEF 264.28
    dimethyl isosorbide 406.09
    tetrachloroethylene 251.75
    eugenol 132.8
    triacetin 195.8
    span 80 207.39
    1,4-butanediol 29.83
    1,1-dichloroethane 399.62
    2-methyl-1-pentanol 177.13
    methyl formate 42.24
    2-methyl-1-butanol 199.53
    n-decane 75.73
    butyronitrile 346.69
    3,7-dimethyl-1-octanol 198.71
    1-chlorooctane 191.78
    1-chlorotetradecane 76.38
    n-nonane 81.59
    undecane 53.36
    tert-butylcyclohexane 78.46
    cyclooctane 120.06
    cyclopentanol 169.1
    tetrahydropyran 1148.0
    tert-amyl methyl ether 337.37
    2,5,8-trioxanonane 400.74
    1-hexene 382.87
    2-isopropoxyethanol 127.45
    2,2,2-trifluoroethanol 19.01
    methyl butyrate 230.36

    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
Alpinia conchigera (Malaysia) Alpinia conchigera Griff, fam. Zingiberaceae 0.11%
Boronia megastigma 91771-36-7 Boronia megastigma Nees., fam. Rutaceae 0.06%
Cymbopogon giganteus (Mali) Cymbopogon giganteus (Hochst.) Chiov., fam. Poaceae (Gramineae) 0.05%
Carrot umbel (Poland) 8015-88-1 Daucus carota L. ssp. carota, fam. Apiaceae (Umbelliferae) 0.01%
Cachrys sicula (Spain) Cachrys sicula L., fam. Apiaceae (Umbelliferae) 0.05%
Orange leaf, sweet (Malaysia) Citrus sinensis (L.) Osbeck, fam. Rutaceae 1.5%