3,7,11-Trimethyldodeca-1,6,10-trien-3-yl formate

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  • Identifiers

    CAS number
    1112-99-8

    Molecular formula
    C16H26O2

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

  • Odor profile

    Fragrance
    Floral 72.51%
    Citrus 65.51%
    Sweet 57.57%
    Woody 57.33%
    Green 56.25%
    Fresh 54.66%
    Waxy 45.86%
    Bergamot 45.28%
    Rose 43.31%
    Herbal 43.16%

     

    Flavor
    Green 65.11%
    Rose 55.51%
    Citrus 54.77%
    Floral 54.51%
    Bergamot 50.19%
    Bitter 48.18%
    Fruity 47.11%
    Sweet 46.79%
    Lavender 42.82%
    Waxy 40.6%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    8.81 (weak base)

    Molecular weight
    250.38 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    283°C

    Flash point

    • 129.31 ˚C est.

  • Synonyms

    • 3,7,11-trimethyldodeca-1,6,10-trien-3-yl formate
    • 1112-99-8
    • DTXSID80862542
    • formic acid 3,7,11-trimethyl-1,6,10-dodecatrien-3-yl ester

  • Applications

    3,7,11-Trimethyldodeca-1,6,10-trien-3-yl formate (CAS 1112-99-8) is primarily used as a fragrance ingredient and odorant, functioning as a fixative and aroma component in perfumery; it may find applications in cosmetics and personal care to impart or enhance scent profiles; it can be used in household products such as air fresheners and cleaners for fragrance lift; it may serve as a fragrance additive for coatings and inks; and it is sometimes employed as an intermediate in the synthesis of aroma-related compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 537.82
    methanol 375.52
    isopropanol 317.33
    water 0.04
    ethyl acetate 596.9
    n-propanol 372.76
    acetone 201.09
    n-butanol 397.11
    acetonitrile 136.95
    DMF 150.7
    toluene 304.61
    isobutanol 206.55
    1,4-dioxane 898.52
    methyl acetate 274.28
    THF 1124.57
    2-butanone 361.63
    n-pentanol 316.88
    sec-butanol 372.59
    n-hexane 76.33
    ethylene glycol 10.86
    NMP 169.53
    cyclohexane 125.74
    DMSO 174.57
    n-butyl acetate 428.61
    n-octanol 119.67
    chloroform 964.3
    n-propyl acetate 325.93
    acetic acid 122.64
    dichloromethane 746.24
    cyclohexanone 469.24
    propylene glycol 48.29
    isopropyl acetate 413.16
    DMAc 311.94
    2-ethoxyethanol 366.2
    isopentanol 322.68
    n-heptane 42.08
    ethyl formate 143.44
    1,2-dichloroethane 452.19
    n-hexanol 384.77
    2-methoxyethanol 415.82
    isobutyl acetate 241.84
    tetrachloromethane 93.62
    n-pentyl acetate 219.31
    transcutol 1664.3
    n-heptanol 132.87
    ethylbenzene 200.8
    MIBK 276.9
    2-propoxyethanol 492.67
    tert-butanol 418.91
    MTBE 677.22
    2-butoxyethanol 233.54
    propionic acid 112.28
    o-xylene 179.42
    formic acid 30.16
    diethyl ether 849.0
    m-xylene 215.99
    p-xylene 219.23
    chlorobenzene 250.1
    dimethyl carbonate 59.16
    n-octane 15.01
    formamide 49.43
    cyclopentanone 307.99
    2-pentanone 362.88
    anisole 349.69
    cyclopentyl methyl ether 520.04
    gamma-butyrolactone 269.9
    1-methoxy-2-propanol 370.03
    pyridine 467.09
    3-pentanone 256.7
    furfural 253.85
    n-dodecane 11.65
    diethylene glycol 164.43
    diisopropyl ether 223.88
    tert-amyl alcohol 409.1
    acetylacetone 290.9
    n-hexadecane 13.71
    acetophenone 245.25
    methyl propionate 249.63
    isopentyl acetate 426.88
    trichloroethylene 696.59
    n-nonanol 122.28
    cyclohexanol 283.71
    benzyl alcohol 200.77
    2-ethylhexanol 237.6
    isooctanol 115.15
    dipropyl ether 339.48
    1,2-dichlorobenzene 233.03
    ethyl lactate 102.43
    propylene carbonate 193.25
    n-methylformamide 69.35
    2-pentanol 296.63
    n-pentane 56.22
    1-propoxy-2-propanol 380.75
    1-methoxy-2-propyl acetate 452.1
    2-(2-methoxypropoxy) propanol 335.31
    mesitylene 136.44
    ε-caprolactone 443.87
    p-cymene 113.19
    epichlorohydrin 571.66
    1,1,1-trichloroethane 420.18
    2-aminoethanol 67.75
    morpholine-4-carbaldehyde 347.13
    sulfolane 246.02
    2,2,4-trimethylpentane 40.95
    2-methyltetrahydrofuran 915.39
    n-hexyl acetate 335.11
    isooctane 30.23
    2-(2-butoxyethoxy)ethanol 429.42
    sec-butyl acetate 328.62
    tert-butyl acetate 428.39
    decalin 64.24
    glycerin 51.96
    diglyme 725.21
    acrylic acid 53.55
    isopropyl myristate 138.97
    n-butyric acid 287.04
    acetyl acetate 240.86
    di(2-ethylhexyl) phthalate 119.73
    ethyl propionate 289.68
    nitromethane 153.88
    1,2-diethoxyethane 738.98
    benzonitrile 190.05
    trioctyl phosphate 72.06
    1-bromopropane 442.87
    gamma-valerolactone 477.16
    n-decanol 88.25
    triethyl phosphate 138.09
    4-methyl-2-pentanol 176.84
    propionitrile 186.16
    vinylene carbonate 156.85
    1,1,2-trichlorotrifluoroethane 230.36
    DMS 188.41
    cumene 133.89
    2-octanol 91.42
    2-hexanone 327.7
    octyl acetate 157.7
    limonene 183.58
    1,2-dimethoxyethane 676.47
    ethyl orthosilicate 155.84
    tributyl phosphate 102.45
    diacetone alcohol 310.82
    N,N-dimethylaniline 235.46
    acrylonitrile 135.08
    aniline 226.11
    1,3-propanediol 157.63
    bromobenzene 284.4
    dibromomethane 539.65
    1,1,2,2-tetrachloroethane 660.84
    2-methyl-cyclohexyl acetate 295.98
    tetrabutyl urea 126.06
    diisobutyl methanol 130.46
    2-phenylethanol 258.98
    styrene 216.47
    dioctyl adipate 201.01
    dimethyl sulfate 64.38
    ethyl butyrate 327.95
    methyl lactate 74.45
    butyl lactate 141.01
    diethyl carbonate 193.26
    propanediol butyl ether 166.81
    triethyl orthoformate 252.78
    p-tert-butyltoluene 113.3
    methyl 4-tert-butylbenzoate 230.22
    morpholine 1069.69
    tert-butylamine 294.73
    n-dodecanol 65.19
    dimethoxymethane 300.9
    ethylene carbonate 151.56
    cyrene 188.96
    2-ethoxyethyl acetate 336.83
    2-ethylhexyl acetate 368.9
    1,2,4-trichlorobenzene 269.54
    4-methylpyridine 464.44
    dibutyl ether 268.76
    2,6-dimethyl-4-heptanol 130.46
    DEF 334.38
    dimethyl isosorbide 543.4
    tetrachloroethylene 356.82
    eugenol 196.17
    triacetin 268.63
    span 80 257.0
    1,4-butanediol 54.16
    1,1-dichloroethane 466.74
    2-methyl-1-pentanol 315.51
    methyl formate 42.21
    2-methyl-1-butanol 283.74
    n-decane 22.82
    butyronitrile 291.81
    3,7-dimethyl-1-octanol 167.4
    1-chlorooctane 103.58
    1-chlorotetradecane 40.42
    n-nonane 20.94
    undecane 15.5
    tert-butylcyclohexane 63.18
    cyclooctane 38.14
    cyclopentanol 178.2
    tetrahydropyran 1187.41
    tert-amyl methyl ether 487.31
    2,5,8-trioxanonane 519.71
    1-hexene 282.26
    2-isopropoxyethanol 286.74
    2,2,2-trifluoroethanol 22.4
    methyl butyrate 344.54

    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