3,7-Dimethyloct-6-en-1-yl chloroacetate

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  • Identifiers

    CAS number
    5471-50-1

    Molecular formula
    C12H21ClO2

    SMILES
    CC(CCC=C(C)C)CCOC(=O)CCl

  • Odor profile

    Fragrance
    Floral 85.88%
    Rose 74.78%
    Sweet 59.65%
    Waxy 53.27%
    Fruity 42.72%
    Green 39.66%
    Citrus 39.29%
    Lily 38.1%
    Fresh 36.63%
    Honey 36.5%

     

    Flavor
    Floral 48.6%
    Fruity 44.63%
    Green 40.19%
    Herbal 37.88%
    Tropical 33.46%
    Waxy 32.92%
    Woody 31.77%
    Oily 30.87%
    Rose 28.89%
    Sweet 28.68%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    7.39 (neutral)

    Molecular weight
    232.74 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    274°C

    Flash point

    • 115.13 ˚C est.

  • Synonyms

    • 3,7-dimethyloct-6-en-1-yl chloroacetate
    • 5471-50-1
    • DTXSID60282562
    • chloroacetic acid citronellyl ester
    • NSC26513
    • citronellyl chloroacetate
    • SCHEMBL5027852
    • DTXCID00233715
    • WVUYCURPUOHOPE-UHFFFAOYSA-N
    • NSC-26513

  • Applications

    3,7-Dimethyloct-6-en-1-yl chloroacetate (CAS number: 5471-50-1) is primarily used as a reactive intermediate in fragrance and cosmetics chemistry, where it provides a chloroacetate ester that can be further derivatized or incorporated into fragrance molecules; it is commonly evaluated as a precursor for scent compounds and fixatives, enabling integration of terpenoid-like motifs into fragrance formulations. In polymer and coatings applications, the compound can serve as a reactive intermediate for functionalized resins or crosslinking strategies, allowing incorporation of the terpenoid-like framework into specialty coatings or inks. It is also used in household product formulations to provide controlled reactivity for fragrance release or stabilization of fragrance components. In adhesives and cleaning formulations, it can act as a reactive ester intermediate enabling post-application modification or coupling of functional groups. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1175.88
    methanol 926.24
    isopropanol 822.63
    water 0.36
    ethyl acetate 623.61
    n-propanol 737.76
    acetone 1049.53
    n-butanol 655.32
    acetonitrile 472.36
    DMF 615.29
    toluene 323.73
    isobutanol 504.34
    1,4-dioxane 1297.01
    methyl acetate 448.3
    THF 1499.71
    2-butanone 684.21
    n-pentanol 541.2
    sec-butanol 626.86
    n-hexane 81.41
    ethylene glycol 86.58
    NMP 546.82
    cyclohexane 157.0
    DMSO 923.23
    n-butyl acetate 509.09
    n-octanol 191.06
    chloroform 1717.7
    n-propyl acetate 488.57
    acetic acid 644.71
    dichloromethane 1398.46
    cyclohexanone 969.74
    propylene glycol 224.97
    isopropyl acetate 383.11
    DMAc 603.88
    2-ethoxyethanol 685.05
    isopentanol 520.6
    n-heptane 42.49
    ethyl formate 334.32
    1,2-dichloroethane 871.13
    n-hexanol 458.83
    2-methoxyethanol 821.7
    isobutyl acetate 307.01
    tetrachloromethane 225.5
    n-pentyl acetate 296.46
    transcutol 2195.92
    n-heptanol 195.59
    ethylbenzene 201.59
    MIBK 352.08
    2-propoxyethanol 637.66
    tert-butanol 967.39
    MTBE 638.35
    2-butoxyethanol 366.29
    propionic acid 354.01
    o-xylene 217.89
    formic acid 146.85
    diethyl ether 635.68
    m-xylene 258.48
    p-xylene 275.35
    chlorobenzene 405.13
    dimethyl carbonate 99.0
    n-octane 15.66
    formamide 227.08
    cyclopentanone 810.3
    2-pentanone 580.28
    anisole 396.97
    cyclopentyl methyl ether 630.19
    gamma-butyrolactone 714.87
    1-methoxy-2-propanol 607.78
    pyridine 747.19
    3-pentanone 345.76
    furfural 705.77
    n-dodecane 12.07
    diethylene glycol 399.44
    diisopropyl ether 164.57
    tert-amyl alcohol 656.33
    acetylacetone 586.49
    n-hexadecane 14.51
    acetophenone 380.17
    methyl propionate 327.74
    isopentyl acetate 475.89
    trichloroethylene 1567.07
    n-nonanol 168.59
    cyclohexanol 669.93
    benzyl alcohol 389.89
    2-ethylhexanol 274.19
    isooctanol 159.59
    dipropyl ether 308.61
    1,2-dichlorobenzene 367.58
    ethyl lactate 189.68
    propylene carbonate 432.3
    n-methylformamide 277.16
    2-pentanol 450.17
    n-pentane 54.66
    1-propoxy-2-propanol 495.89
    1-methoxy-2-propyl acetate 461.2
    2-(2-methoxypropoxy) propanol 424.35
    mesitylene 155.59
    ε-caprolactone 729.37
    p-cymene 128.54
    epichlorohydrin 1086.6
    1,1,1-trichloroethane 872.62
    2-aminoethanol 296.58
    morpholine-4-carbaldehyde 729.21
    sulfolane 741.11
    2,2,4-trimethylpentane 37.69
    2-methyltetrahydrofuran 1080.23
    n-hexyl acetate 394.94
    isooctane 27.99
    2-(2-butoxyethoxy)ethanol 589.11
    sec-butyl acetate 329.11
    tert-butyl acetate 424.81
    decalin 61.76
    glycerin 225.37
    diglyme 1013.45
    acrylic acid 248.54
    isopropyl myristate 146.94
    n-butyric acid 645.95
    acetyl acetate 346.4
    di(2-ethylhexyl) phthalate 160.02
    ethyl propionate 322.74
    nitromethane 707.96
    1,2-diethoxyethane 677.8
    benzonitrile 424.66
    trioctyl phosphate 105.94
    1-bromopropane 505.41
    gamma-valerolactone 1025.75
    n-decanol 121.91
    triethyl phosphate 152.84
    4-methyl-2-pentanol 224.19
    propionitrile 369.12
    vinylene carbonate 383.53
    1,1,2-trichlorotrifluoroethane 706.51
    DMS 255.81
    cumene 140.65
    2-octanol 140.06
    2-hexanone 515.08
    octyl acetate 183.61
    limonene 205.54
    1,2-dimethoxyethane 966.51
    ethyl orthosilicate 166.95
    tributyl phosphate 137.95
    diacetone alcohol 488.5
    N,N-dimethylaniline 250.01
    acrylonitrile 351.19
    aniline 422.97
    1,3-propanediol 432.5
    bromobenzene 424.4
    dibromomethane 980.24
    1,1,2,2-tetrachloroethane 1317.41
    2-methyl-cyclohexyl acetate 309.09
    tetrabutyl urea 171.81
    diisobutyl methanol 156.93
    2-phenylethanol 351.37
    styrene 250.63
    dioctyl adipate 251.89
    dimethyl sulfate 169.31
    ethyl butyrate 369.34
    methyl lactate 173.01
    butyl lactate 243.44
    diethyl carbonate 215.93
    propanediol butyl ether 393.4
    triethyl orthoformate 260.9
    p-tert-butyltoluene 124.67
    methyl 4-tert-butylbenzoate 294.55
    morpholine 1536.69
    tert-butylamine 580.84
    n-dodecanol 93.96
    dimethoxymethane 428.48
    ethylene carbonate 338.1
    cyrene 369.94
    2-ethoxyethyl acetate 415.36
    2-ethylhexyl acetate 364.2
    1,2,4-trichlorobenzene 476.31
    4-methylpyridine 740.99
    dibutyl ether 262.97
    2,6-dimethyl-4-heptanol 156.93
    DEF 478.97
    dimethyl isosorbide 612.47
    tetrachloroethylene 805.72
    eugenol 295.83
    triacetin 384.8
    span 80 378.3
    1,4-butanediol 219.55
    1,1-dichloroethane 963.08
    2-methyl-1-pentanol 417.38
    methyl formate 196.15
    2-methyl-1-butanol 460.42
    n-decane 22.58
    butyronitrile 482.73
    3,7-dimethyl-1-octanol 209.78
    1-chlorooctane 126.26
    1-chlorotetradecane 45.59
    n-nonane 22.17
    undecane 15.64
    tert-butylcyclohexane 56.31
    cyclooctane 39.31
    cyclopentanol 537.19
    tetrahydropyran 1357.78
    tert-amyl methyl ether 397.62
    2,5,8-trioxanonane 678.43
    1-hexene 318.21
    2-isopropoxyethanol 466.3
    2,2,2-trifluoroethanol 149.44
    methyl butyrate 468.01

    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