3,7-Dimethylocta-1,3,6-Triene

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  • Identifiers

    CAS number
    13877-91-3

    Molecular formula
    C10H16

    SMILES
    CC(=CCC=C(C)C=C)C

    Safety labels

    Flammable
    Flammable

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Herbal 72.59%
    Citrus 69.34%
    Floral 68.54%
    Sweet 66.64%
    Green 63.58%
    Woody 60.56%
    Tropical 55.24%
    Fresh 54.46%
    Terpenic 53.99%
    Lemon 52.68%

     

    Flavor
    Citrus 75.08%
    Sweet 73.28%
    Green 68.45%
    Herbal 64.19%
    Woody 54.21%
    Terpene 46.56%
    Herb 45.42%
    Lavender 41.38%
    Lemon 40.86%
    Spicy 40.81%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    10.09 (weak base)

    Molecular weight
    136.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    165°C

    Flash point

    • 46.39 ˚C est.

    Solubility expt.

    • Insoluble in water; soluble in oils
    • Soluble (in ethanol)

  • Synonyms

    • beta-Ocimene
    • 13877-91-3
    • OCIMENE
    • 3,7-Dimethylocta-1,3,6-triene
    • b-Ocimene (>90%)
    • CHEBI:10436
    • 1,3,6-Octatriene, 3,7-dimethyl-; ss-Ocimene (6CI); 3,7-Dimethyl-1,3,6-octatriene
    • DSSTox_CID_27051
    • DSSTox_RID_82069
    • DSSTox_GSID_47051
    • beta-Ocimene (>90per cent)
    • CHEMBL3187449
    • DTXSID70274135
    • 3,7-Dimethyl-1,3,6-octatrien
    • Tox21_302304
    • AKOS024319240
    • NCGC00256046-01
    • NS00084838
    • E77940
    • Q27108635

  • Applications

    Ocimene (CAS 13877-91-3) is an acyclic monoterpene with a fresh, sweet-floral, slightly herbaceous odor that occurs naturally in jasmine, lavender, mint, basil and many other essential oils; its high volatility and agreeable scent make it a valued top-note ingredient in fine fragrances, air fresheners, scented candles and personal-care formulations where a natural, green character is desired; in the food industry it is approved as a flavour additive that lends tropical fruit nuances to candy, beverages and chewing gum; pharmacognostic studies reveal antioxidant, anti-inflammatory, antifungal and insecticidal activities, leading to its inclusion in botanical biopesticides, mosquito repellents and post-harvest preservation coatings; additionally, because ocimene functions as a plant semiochemical, it is employed as a biological marker in plant–insect interaction research and as a lure component in environmentally friendly pest-management traps.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 193.88
    methanol 107.99
    isopropanol 148.09
    water 0.06
    ethyl acetate 353.45
    n-propanol 177.58
    acetone 154.57
    n-butanol 269.37
    acetonitrile 116.79
    DMF 102.81
    toluene 382.03
    isobutanol 127.41
    1,4-dioxane 650.16
    methyl acetate 167.46
    THF 877.71
    2-butanone 241.6
    n-pentanol 201.54
    sec-butanol 225.3
    n-hexane 560.12
    ethylene glycol 12.78
    NMP 169.81
    cyclohexane 534.56
    DMSO 113.11
    n-butyl acetate 655.7
    n-octanol 201.48
    chloroform 623.41
    n-propyl acetate 218.06
    acetic acid 72.52
    dichloromethane 435.37
    cyclohexanone 327.14
    propylene glycol 36.79
    isopropyl acetate 260.98
    DMAc 180.55
    2-ethoxyethanol 166.01
    isopentanol 240.37
    n-heptane 735.95
    ethyl formate 84.76
    1,2-dichloroethane 276.75
    n-hexanol 543.03
    2-methoxyethanol 177.16
    isobutyl acetate 172.91
    tetrachloromethane 160.64
    n-pentyl acetate 229.6
    transcutol 882.22
    n-heptanol 203.08
    ethylbenzene 260.81
    MIBK 198.51
    2-propoxyethanol 405.05
    tert-butanol 270.9
    MTBE 594.04
    2-butoxyethanol 200.31
    propionic acid 74.37
    o-xylene 232.34
    formic acid 12.0
    diethyl ether 811.85
    m-xylene 239.56
    p-xylene 250.34
    chlorobenzene 233.0
    dimethyl carbonate 44.45
    n-octane 154.03
    formamide 19.62
    cyclopentanone 250.23
    2-pentanone 275.19
    anisole 310.51
    cyclopentyl methyl ether 509.87
    gamma-butyrolactone 182.89
    1-methoxy-2-propanol 184.2
    pyridine 404.28
    3-pentanone 225.38
    furfural 174.77
    n-dodecane 68.05
    diethylene glycol 114.56
    diisopropyl ether 333.97
    tert-amyl alcohol 321.71
    acetylacetone 191.36
    n-hexadecane 78.1
    acetophenone 185.5
    methyl propionate 166.59
    isopentyl acetate 531.86
    trichloroethylene 400.57
    n-nonanol 206.89
    cyclohexanol 252.23
    benzyl alcohol 117.42
    2-ethylhexanol 507.3
    isooctanol 165.5
    dipropyl ether 1128.61
    1,2-dichlorobenzene 205.2
    ethyl lactate 68.23
    propylene carbonate 141.88
    n-methylformamide 38.33
    2-pentanol 250.07
    n-pentane 361.76
    1-propoxy-2-propanol 450.94
    1-methoxy-2-propyl acetate 414.49
    2-(2-methoxypropoxy) propanol 284.93
    mesitylene 171.51
    ε-caprolactone 287.2
    p-cymene 257.74
    epichlorohydrin 316.27
    1,1,1-trichloroethane 390.22
    2-aminoethanol 42.32
    morpholine-4-carbaldehyde 220.72
    sulfolane 184.22
    2,2,4-trimethylpentane 150.49
    2-methyltetrahydrofuran 784.68
    n-hexyl acetate 342.08
    isooctane 115.76
    2-(2-butoxyethoxy)ethanol 315.96
    sec-butyl acetate 229.64
    tert-butyl acetate 333.98
    decalin 218.4
    glycerin 38.36
    diglyme 568.32
    acrylic acid 45.76
    isopropyl myristate 198.69
    n-butyric acid 187.3
    acetyl acetate 183.12
    di(2-ethylhexyl) phthalate 135.63
    ethyl propionate 220.59
    nitromethane 82.08
    1,2-diethoxyethane 797.65
    benzonitrile 153.83
    trioctyl phosphate 91.75
    1-bromopropane 493.66
    gamma-valerolactone 263.13
    n-decanol 156.21
    triethyl phosphate 181.42
    4-methyl-2-pentanol 166.73
    propionitrile 160.65
    vinylene carbonate 102.16
    1,1,2-trichlorotrifluoroethane 149.52
    DMS 148.74
    cumene 177.25
    2-octanol 149.56
    2-hexanone 278.67
    octyl acetate 217.83
    limonene 461.13
    1,2-dimethoxyethane 463.51
    ethyl orthosilicate 221.34
    tributyl phosphate 125.36
    diacetone alcohol 207.86
    N,N-dimethylaniline 234.7
    acrylonitrile 102.95
    aniline 205.11
    1,3-propanediol 78.45
    bromobenzene 290.75
    dibromomethane 428.62
    1,1,2,2-tetrachloroethane 414.05
    2-methyl-cyclohexyl acetate 369.78
    tetrabutyl urea 155.66
    diisobutyl methanol 288.19
    2-phenylethanol 238.12
    styrene 277.81
    dioctyl adipate 227.27
    dimethyl sulfate 50.9
    ethyl butyrate 492.33
    methyl lactate 53.8
    butyl lactate 115.15
    diethyl carbonate 260.88
    propanediol butyl ether 121.62
    triethyl orthoformate 409.96
    p-tert-butyltoluene 260.84
    methyl 4-tert-butylbenzoate 208.89
    morpholine 658.35
    tert-butylamine 293.62
    n-dodecanol 130.36
    dimethoxymethane 167.65
    ethylene carbonate 106.32
    cyrene 132.76
    2-ethoxyethyl acetate 252.35
    2-ethylhexyl acetate 548.9
    1,2,4-trichlorobenzene 236.4
    4-methylpyridine 377.34
    dibutyl ether 611.43
    2,6-dimethyl-4-heptanol 288.19
    DEF 255.34
    dimethyl isosorbide 446.16
    tetrachloroethylene 256.71
    eugenol 157.72
    triacetin 216.91
    span 80 274.45
    1,4-butanediol 29.32
    1,1-dichloroethane 301.79
    2-methyl-1-pentanol 226.38
    methyl formate 24.73
    2-methyl-1-butanol 217.96
    n-decane 141.62
    butyronitrile 250.83
    3,7-dimethyl-1-octanol 257.29
    1-chlorooctane 267.71
    1-chlorotetradecane 111.52
    n-nonane 163.3
    undecane 91.08
    tert-butylcyclohexane 197.43
    cyclooctane 281.36
    cyclopentanol 158.93
    tetrahydropyran 966.95
    tert-amyl methyl ether 544.91
    2,5,8-trioxanonane 419.19
    1-hexene 747.33
    2-isopropoxyethanol 151.68
    2,2,2-trifluoroethanol 16.92
    methyl butyrate 234.89

    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