1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, 3-acetate, (3S,6Z)-

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  • Identifiers

    CAS number
    56001-43-5

    Molecular formula
    C17H28O2

    SMILES
    CC(=CCC/C(=C\CC[C@@](C)(C=C)OC(=O)C)/C)C

    Retention indicies (RI)

    • DB5: 1713.0

  • Odor profile

    Floral 83.57%
    Sweet 71.35%
    Citrus 68.94%
    Woody 66.7%
    Fresh 58.8%
    Green 57.87%
    Rose 52.46%
    Fruity 52.28%
    Bergamot 51.48%
    Waxy 50.3%

    Scent© AI

  • Properties

    XLogP3-AA
    5.2

    Molecular weight
    264.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    290°C

    Flash point est.
    135.98 ˚C

  • Synonyms

    • EINECS 259-941-2
    • 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, acetate, (3S,6Z)-
    • 56001-43-5
    • (S-(Z))-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol, acetate
    • 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, 3-acetate, (3S,6Z)-
    • (+-)-Nerolidyl acetate
    • [(3S,6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate
    • SCHEMBL15914304
    • PRNJXUQTUSFYLV-MLRPBERTSA-N
    • DTXSID501009866
    • NS00124475

  • Applications

    1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, 3-acetate, (3S,6Z)-, CAS 56001-43-5, commonly known as nerolidyl acetate, is a versatile fragrance and flavor ingredient: used in perfumes, cosmetics, soaps, and detergents to deliver floral–fruity–woody notes with a light citrus nuance and to act as a fixative; in foods and beverages it is applied at very low levels to recreate tropical fruit profiles and “green/herbal” or “floral” accords; in agriculture and chemical ecology it occurs in certain plant essential oils and has been studied as a semiochemical and lure/monitoring component for specific insect species; in labs and manufacturing it serves as an intermediate for sesquiterpene derivatives, an analytical reference standard, and a control/spike material; it has also been evaluated for antimicrobial and skin penetration–enhancing roles in personal-care formulations, with use subject to safety assessments, IFRA/FEMA guidance, and purity limits, and storage tightly closed away from light and heat to minimize hydrolysis to nerolidol.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 849.7
    methanol 724.07
    isopropanol 655.4
    water 0.11
    ethyl acetate 784.79
    n-propanol 678.09
    acetone 460.25
    n-butanol 751.04
    acetonitrile 226.38
    DMF 548.04
    toluene 521.43
    isobutanol 518.95
    1,4-dioxane 1323.9
    methyl acetate 480.96
    THF 1989.64
    2-butanone 621.3
    n-pentanol 642.39
    sec-butanol 773.46
    n-hexane 293.97
    ethylene glycol 30.69
    NMP 660.54
    cyclohexane 330.41
    DMSO 412.21
    n-butyl acetate 667.75
    n-octanol 338.82
    chloroform 1584.28
    n-propyl acetate 469.07
    acetic acid 269.7
    dichloromethane 1128.0
    cyclohexanone 950.41
    propylene glycol 122.34
    isopropyl acetate 638.82
    DMAc 959.06
    2-ethoxyethanol 564.54
    isopentanol 704.02
    n-heptane 126.28
    ethyl formate 264.6
    1,2-dichloroethane 654.07
    n-hexanol 844.52
    2-methoxyethanol 704.31
    isobutyl acetate 403.35
    tetrachloromethane 195.59
    n-pentyl acetate 425.96
    transcutol 2137.29
    n-heptanol 299.77
    ethylbenzene 361.37
    MIBK 479.82
    2-propoxyethanol 980.53
    tert-butanol 942.36
    MTBE 1361.22
    2-butoxyethanol 448.19
    propionic acid 266.53
    o-xylene 323.24
    formic acid 66.49
    diethyl ether 1174.74
    m-xylene 392.61
    p-xylene 403.47
    chlorobenzene 424.65
    dimethyl carbonate 133.58
    n-octane 45.93
    formamide 85.59
    cyclopentanone 699.87
    2-pentanone 625.34
    anisole 557.18
    cyclopentyl methyl ether 1056.25
    gamma-butyrolactone 624.8
    1-methoxy-2-propanol 709.69
    pyridine 629.18
    3-pentanone 475.79
    furfural 495.01
    n-dodecane 35.28
    diethylene glycol 356.51
    diisopropyl ether 435.69
    tert-amyl alcohol 948.25
    acetylacetone 487.72
    n-hexadecane 40.97
    acetophenone 405.16
    methyl propionate 436.09
    isopentyl acetate 687.77
    trichloroethylene 1024.51
    n-nonanol 319.52
    cyclohexanol 721.46
    benzyl alcohol 336.63
    2-ethylhexanol 511.55
    isooctanol 256.32
    dipropyl ether 593.5
    1,2-dichlorobenzene 397.78
    ethyl lactate 197.62
    propylene carbonate 422.79
    n-methylformamide 183.61
    2-pentanol 610.92
    n-pentane 177.23
    1-propoxy-2-propanol 739.69
    1-methoxy-2-propyl acetate 673.22
    2-(2-methoxypropoxy) propanol 576.63
    mesitylene 245.27
    ε-caprolactone 893.01
    p-cymene 187.54
    epichlorohydrin 968.39
    1,1,1-trichloroethane 729.02
    2-aminoethanol 152.53
    morpholine-4-carbaldehyde 830.33
    sulfolane 636.11
    2,2,4-trimethylpentane 115.23
    2-methyltetrahydrofuran 1625.61
    n-hexyl acetate 722.85
    isooctane 78.15
    2-(2-butoxyethoxy)ethanol 731.38
    sec-butyl acetate 480.87
    tert-butyl acetate 708.04
    decalin 171.49
    glycerin 130.49
    diglyme 1096.1
    acrylic acid 133.41
    isopropyl myristate 272.64
    n-butyric acid 552.54
    acetyl acetate 379.59
    di(2-ethylhexyl) phthalate 241.09
    ethyl propionate 454.87
    nitromethane 321.59
    1,2-diethoxyethane 928.11
    benzonitrile 341.16
    trioctyl phosphate 160.82
    1-bromopropane 732.73
    gamma-valerolactone 966.7
    n-decanol 227.73
    triethyl phosphate 223.75
    4-methyl-2-pentanol 403.73
    propionitrile 318.26
    vinylene carbonate 332.32
    1,1,2-trichlorotrifluoroethane 494.92
    DMS 373.1
    cumene 250.25
    2-octanol 239.77
    2-hexanone 558.67
    octyl acetate 339.89
    limonene 343.22
    1,2-dimethoxyethane 1069.67
    ethyl orthosilicate 257.54
    tributyl phosphate 217.38
    diacetone alcohol 580.45
    N,N-dimethylaniline 420.91
    acrylonitrile 228.17
    aniline 390.51
    1,3-propanediol 289.41
    bromobenzene 482.81
    dibromomethane 860.97
    1,1,2,2-tetrachloroethane 1031.24
    2-methyl-cyclohexyl acetate 479.17
    tetrabutyl urea 277.75
    diisobutyl methanol 244.17
    2-phenylethanol 449.31
    styrene 390.14
    dioctyl adipate 372.81
    dimethyl sulfate 173.23
    ethyl butyrate 483.06
    methyl lactate 176.23
    butyl lactate 289.16
    diethyl carbonate 288.91
    propanediol butyl ether 400.31
    triethyl orthoformate 380.23
    p-tert-butyltoluene 183.7
    methyl 4-tert-butylbenzoate 420.09
    morpholine 1688.24
    tert-butylamine 679.24
    n-dodecanol 168.43
    dimethoxymethane 600.61
    ethylene carbonate 318.66
    cyrene 379.23
    2-ethoxyethyl acetate 524.95
    2-ethylhexyl acetate 596.47
    1,2,4-trichlorobenzene 475.34
    4-methylpyridine 845.85
    dibutyl ether 561.39
    2,6-dimethyl-4-heptanol 244.17
    DEF 659.94
    dimethyl isosorbide 839.11
    tetrachloroethylene 571.63
    eugenol 352.59
    triacetin 518.0
    span 80 500.04
    1,4-butanediol 127.3
    1,1-dichloroethane 773.5
    2-methyl-1-pentanol 689.01
    methyl formate 117.99
    2-methyl-1-butanol 672.9
    n-decane 68.63
    butyronitrile 475.14
    3,7-dimethyl-1-octanol 390.82
    1-chlorooctane 267.01
    1-chlorotetradecane 102.17
    n-nonane 68.84
    undecane 47.03
    tert-butylcyclohexane 171.32
    cyclooctane 109.49
    cyclopentanol 502.58
    tetrahydropyran 1903.97
    tert-amyl methyl ether 986.7
    2,5,8-trioxanonane 794.14
    1-hexene 668.55
    2-isopropoxyethanol 501.56
    2,2,2-trifluoroethanol 61.18
    methyl butyrate 546.55

    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
Narcissus poeticus absolute 8023-75-4 Narcissus poeticus L., fam. Amaryllidaceae 0.1%
Inula viscosa (Turkey) Inula viscosa (L.) Aiton (Dittrichia viscosa (L.) Greuter), fam.Asteraceae 0.5%
Rollinia mucosa fruit Rollinia mucosa (Jacq.) Baill, fam. Annonaceae 3.6%
Geranium (Cuba) 8000-46-2 Pelargonium species, fam. Geraniaceae 1.3%
Schizogyne glaberrima (Spain/Canary Islands) Schizogyne glaberrima DC., fam. Asteraceae (Compositae) 0.1%
Lavender (France) 8 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.01%
Lavender (Ukraine) 8000-28-0 Lavandula angustifolia Mill., (L. officinalis Chaix), fam. Lamiaceae 0.02%