3,7-Dimethylocta-1,5,7-trien-3-yl acetate

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  • Identifiers

    CAS number
    53771-60-1

    Molecular formula
    C12H18O2

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

  • Odor profile

    Fruity 73.99%
    Floral 67.68%
    Citrus 63.7%
    Fresh 60.75%
    Woody 59.33%
    Sweet 58.55%
    Tropical 50.68%
    Green 50.42%
    Bergamot 49.24%
    Lavender 44.17%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.48 (weak base)

    Molecular weight
    194.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    226°C

    Flash point est.
    98.29 ˚C

  • Synonyms

    • 3,7-Dimethylocta-1,5,7-trien-3-yl acetate
    • 84788-04-5
    • 53771-60-1
    • EINECS 284-143-6
    • (E)-3,7-Dimethyl-octa-1,5,7-trien-3-yl acetate
    • Ho-trienol, acetate
    • Ho-trienyl acetate
    • EINECS 258-754-3
    • DTXSID301222240
    • DB-215129
    • NS00056915
    • 1,5,7-Octatrien-3-ol, 3,7-dimethyl-, acetate, (5E)-

  • Applications

    3,7-Dimethylocta-1,5,7-trien-3-yl acetate (CAS 53771-60-1) is a monoterpenoid acetate with a fresh citrus–herbal scent, used as a fragrance ingredient to boost lift, freshness, and diffusion in citrus, herbal, floral, and woody accords across fine fragrances, personal care, household cleaners, and deodorizing products; in flavors it can be employed at trace levels to impart fruity/citrus nuances to beverages, confectionery, and dairy; in organic synthesis it serves as a convenient terpenic intermediate for allylic transformations (hydrolysis to the alcohol, oxidations, epoxidation, Claisen rearrangement, and Pd-catalyzed allylic substitution/Tsuji–Trost) to access monoterpene derivatives for pharma/agro R&D; it is also used as a GC/MS reference standard for terpene esters, in encapsulation and controlled-release studies of volatile aromas, and as a model substrate to probe stability, formulation compatibility, and evaporation behavior of allylic esters; all uses should comply with applicable safety and regulatory requirements.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 890.69
    methanol 1035.42
    isopropanol 720.04
    water 2.78
    ethyl acetate 468.28
    n-propanol 643.16
    acetone 481.35
    n-butanol 685.82
    acetonitrile 296.04
    DMF 835.13
    toluene 292.11
    isobutanol 521.1
    1,4-dioxane 951.49
    methyl acetate 434.09
    THF 1254.33
    2-butanone 451.03
    n-pentanol 506.59
    sec-butanol 666.5
    n-hexane 153.15
    ethylene glycol 144.07
    NMP 872.91
    cyclohexane 147.78
    DMSO 463.79
    n-butyl acetate 338.27
    n-octanol 305.98
    chloroform 962.8
    n-propyl acetate 242.75
    acetic acid 515.7
    dichloromethane 700.93
    cyclohexanone 673.83
    propylene glycol 289.18
    isopropyl acetate 353.64
    DMAc 1040.98
    2-ethoxyethanol 499.86
    isopentanol 587.5
    n-heptane 69.49
    ethyl formate 291.83
    1,2-dichloroethane 382.78
    n-hexanol 700.21
    2-methoxyethanol 828.42
    isobutyl acetate 200.83
    tetrachloromethane 119.95
    n-pentyl acetate 229.59
    transcutol 1449.97
    n-heptanol 232.97
    ethylbenzene 189.79
    MIBK 309.88
    2-propoxyethanol 807.63
    tert-butanol 919.2
    MTBE 698.75
    2-butoxyethanol 329.63
    propionic acid 405.64
    o-xylene 202.41
    formic acid 220.1
    diethyl ether 587.66
    m-xylene 247.09
    p-xylene 215.62
    chlorobenzene 270.21
    dimethyl carbonate 182.4
    n-octane 29.42
    formamide 185.69
    cyclopentanone 573.4
    2-pentanone 424.08
    anisole 338.86
    cyclopentyl methyl ether 621.8
    gamma-butyrolactone 639.49
    1-methoxy-2-propanol 731.57
    pyridine 413.59
    3-pentanone 318.18
    furfural 514.91
    n-dodecane 28.86
    diethylene glycol 492.46
    diisopropyl ether 201.44
    tert-amyl alcohol 770.83
    acetylacetone 400.22
    n-hexadecane 31.42
    acetophenone 267.85
    methyl propionate 376.56
    isopentyl acetate 341.53
    trichloroethylene 662.79
    n-nonanol 255.48
    cyclohexanol 642.67
    benzyl alcohol 290.07
    2-ethylhexanol 342.53
    isooctanol 176.66
    dipropyl ether 274.24
    1,2-dichlorobenzene 238.27
    ethyl lactate 166.46
    propylene carbonate 416.14
    n-methylformamide 328.03
    2-pentanol 509.9
    n-pentane 118.46
    1-propoxy-2-propanol 500.5
    1-methoxy-2-propyl acetate 387.32
    2-(2-methoxypropoxy) propanol 412.87
    mesitylene 143.15
    ε-caprolactone 643.38
    p-cymene 105.56
    epichlorohydrin 673.53
    1,1,1-trichloroethane 438.51
    2-aminoethanol 324.38
    morpholine-4-carbaldehyde 879.62
    sulfolane 610.29
    2,2,4-trimethylpentane 69.71
    2-methyltetrahydrofuran 960.12
    n-hexyl acetate 452.87
    isooctane 48.26
    2-(2-butoxyethoxy)ethanol 511.31
    sec-butyl acetate 227.37
    tert-butyl acetate 398.37
    decalin 84.45
    glycerin 332.17
    diglyme 705.69
    acrylic acid 271.76
    isopropyl myristate 161.77
    n-butyric acid 573.96
    acetyl acetate 280.27
    di(2-ethylhexyl) phthalate 168.75
    ethyl propionate 266.99
    nitromethane 538.28
    1,2-diethoxyethane 441.17
    benzonitrile 280.19
    trioctyl phosphate 117.05
    1-bromopropane 373.58
    gamma-valerolactone 848.82
    n-decanol 181.65
    triethyl phosphate 135.15
    4-methyl-2-pentanol 289.08
    propionitrile 308.84
    vinylene carbonate 363.39
    1,1,2-trichlorotrifluoroethane 523.47
    DMS 293.87
    cumene 138.73
    2-octanol 179.68
    2-hexanone 308.98
    octyl acetate 215.87
    limonene 189.19
    1,2-dimethoxyethane 773.38
    ethyl orthosilicate 146.28
    tributyl phosphate 152.33
    diacetone alcohol 462.73
    N,N-dimethylaniline 268.97
    acrylonitrile 268.63
    aniline 321.61
    1,3-propanediol 448.48
    bromobenzene 257.53
    dibromomethane 492.24
    1,1,2,2-tetrachloroethane 635.41
    2-methyl-cyclohexyl acetate 255.4
    tetrabutyl urea 205.88
    diisobutyl methanol 150.82
    2-phenylethanol 334.28
    styrene 208.7
    dioctyl adipate 219.65
    dimethyl sulfate 249.42
    ethyl butyrate 241.26
    methyl lactate 237.55
    butyl lactate 196.71
    diethyl carbonate 169.26
    propanediol butyl ether 395.58
    triethyl orthoformate 194.4
    p-tert-butyltoluene 107.88
    methyl 4-tert-butylbenzoate 281.7
    morpholine 1114.77
    tert-butylamine 575.85
    n-dodecanol 133.57
    dimethoxymethane 595.88
    ethylene carbonate 325.03
    cyrene 312.98
    2-ethoxyethyl acetate 303.7
    2-ethylhexyl acetate 278.21
    1,2,4-trichlorobenzene 301.53
    4-methylpyridine 580.21
    dibutyl ether 292.76
    2,6-dimethyl-4-heptanol 150.82
    DEF 532.46
    dimethyl isosorbide 576.55
    tetrachloroethylene 357.19
    eugenol 270.93
    triacetin 343.73
    span 80 354.35
    1,4-butanediol 199.24
    1,1-dichloroethane 478.5
    2-methyl-1-pentanol 483.2
    methyl formate 258.94
    2-methyl-1-butanol 569.78
    n-decane 47.9
    butyronitrile 393.25
    3,7-dimethyl-1-octanol 287.14
    1-chlorooctane 172.57
    1-chlorotetradecane 71.56
    n-nonane 48.28
    undecane 36.18
    tert-butylcyclohexane 93.7
    cyclooctane 52.68
    cyclopentanol 527.96
    tetrahydropyran 957.25
    tert-amyl methyl ether 562.84
    2,5,8-trioxanonane 547.25
    1-hexene 345.11
    2-isopropoxyethanol 368.9
    2,2,2-trifluoroethanol 147.32
    methyl butyrate 321.92

    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
Bergamot (Italy) 3 8007-75-8 Citrus bergamia Risso et Poiteau, fam. Rutaceae 0.01%