Neophytadiene

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  • Identifiers

    CAS number
    504-96-1

    Molecular formula
    C20H38

    SMILES
    CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C

    Retention indicies (RI)

    • Carbowax: 1933.0

  • Odor profile

    Woody 55.25%
    Herbal 52.73%
    Waxy 51.96%
    Green 49.87%
    Oily 43.54%
    Floral 42.74%
    Balsamic 41.9%
    Fresh 38.2%
    Citrus 37.54%
    Sweet 37.39%

    Scent© AI

  • Properties

    XLogP3-AA
    9.6

    pKa est.
    8.38 (weak base)

    Molecular weight
    278.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    312°C

    Flash point est.
    135.97 ˚C

  • Synonyms

    • NEOPHYTADIENE
    • 504-96-1
    • 7,11,15-trimethyl-3-methylidenehexadec-1-ene
    • 2-(4,8,12-Trimethyltridecyl)buta-1,3-diene
    • 1-Hexadecene, 7,11,15-trimethyl-3-methylene-
    • HL3QFB56FB
    • 3-Methylene-7,11,15-trimethylhexadec-1-ene
    • 1,3-Butadiene, 2-(4,8,12-trimethyltridecyl)-
    • HSDB 4321
    • Neophytadiene (80%)
    • 7,11,15-Trimethyl-3-methylene-1-hexadecene
    • 2-(4,8,12-Trimethyltridecyl)-1,3-butadiene
    • CHEBI:145817
    • DTXSID40964657
    • 7,11,15-Trimethyl-3-methylenehexadec-1-ene
    • 3-METHYLENE-7,11,15-TRIMETHYL-1-HEXADECENE
    • 2-(4,8,12-TRIMETHYLTRIDECYL)BUTA-1,3-DIENE [HSDB]
    • Neophytadiene (80%) (1mg/mL in Chloroform)
    • Neophytadiene?
    • UNII-HL3QFB56FB
    • Neophytadiene (80per cent)
    • DTXCID401392349
    • AAA50496
    • EX-A2765
    • HY-N8534
    • AKOS030254489
    • 2(4,8,12Trimethyltridecyl)buta1,3diene
    • DA-66027
    • 1Hexadecene, 7,11,15trimethyl3methylene
    • 1,3Butadiene, 2(4,8,12trimethyltridecyl)
    • CS-0145915
    • G13953
    • 7,11,15-TRIMETHYL-3-METHYLIDENE1-HEXADECENE
    • Q67880018

  • Applications

    Neophytadiene (CAS 504-96-1) is a naturally occurring diterpene with a green, herbaceous aroma, used as a flavor and fragrance ingredient in foods, beverages, tobacco, perfumes, cosmetics, and home/personal care to impart or round out green-woody notes; employed as a reference compound in certain GC/GC-MS analyses and as a marker when profiling essential oils, botanical extracts, and plant volatiles; explored in agricultural and chemical ecology research as a semiochemical that can attract or repel specific insect species, aiding pest monitoring; utilized as an intermediate/precursor to generate diterpene derivatives and to hydrogenate into phytane for geochemical standards; and frequently investigated in preclinical studies for reported antimicrobial, anti-inflammatory, and antioxidant activities, serving as a lead-like molecule for bioactivity screening.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 632.65
    methanol 151.28
    isopropanol 834.53
    water 0.0
    ethyl acetate 3064.14
    n-propanol 802.55
    acetone 1226.64
    n-butanol 1294.68
    acetonitrile 246.92
    DMF 329.52
    toluene 1976.59
    isobutanol 745.27
    1,4-dioxane 3446.84
    methyl acetate 906.07
    THF 7049.2
    2-butanone 1973.39
    n-pentanol 966.81
    sec-butanol 1305.31
    n-hexane 2735.58
    ethylene glycol 5.36
    NMP 543.1
    cyclohexane 4465.38
    DMSO 439.56
    n-butyl acetate 5862.58
    n-octanol 853.86
    chloroform 2259.23
    n-propyl acetate 2268.59
    acetic acid 142.56
    dichloromethane 2124.84
    cyclohexanone 2936.45
    propylene glycol 33.18
    isopropyl acetate 2926.0
    DMAc 657.33
    2-ethoxyethanol 694.35
    isopentanol 1550.8
    n-heptane 4310.07
    ethyl formate 445.62
    1,2-dichloroethane 1786.78
    n-hexanol 1985.19
    2-methoxyethanol 623.86
    isobutyl acetate 1768.55
    tetrachloromethane 701.04
    n-pentyl acetate 2433.2
    transcutol 5018.96
    n-heptanol 871.48
    ethylbenzene 1194.11
    MIBK 2201.52
    2-propoxyethanol 1599.41
    tert-butanol 1717.58
    MTBE 6507.27
    2-butoxyethanol 979.03
    propionic acid 205.52
    o-xylene 1040.1
    formic acid 8.68
    diethyl ether 6994.67
    m-xylene 1315.2
    p-xylene 1269.33
    chlorobenzene 975.45
    dimethyl carbonate 148.73
    n-octane 839.09
    formamide 19.44
    cyclopentanone 1882.48
    2-pentanone 2698.86
    anisole 1370.56
    cyclopentyl methyl ether 4527.58
    gamma-butyrolactone 1068.95
    1-methoxy-2-propanol 867.45
    pyridine 1737.94
    3-pentanone 1777.84
    furfural 558.12
    n-dodecane 274.6
    diethylene glycol 230.08
    diisopropyl ether 3539.71
    tert-amyl alcohol 1812.13
    acetylacetone 1584.63
    n-hexadecane 344.19
    acetophenone 834.05
    methyl propionate 1062.86
    isopentyl acetate 5711.68
    trichloroethylene 1907.07
    n-nonanol 913.79
    cyclohexanol 1709.44
    benzyl alcohol 395.98
    2-ethylhexanol 2726.5
    isooctanol 1035.58
    dipropyl ether 10428.95
    1,2-dichlorobenzene 832.58
    ethyl lactate 254.16
    propylene carbonate 761.49
    n-methylformamide 94.32
    2-pentanol 1545.87
    n-pentane 1824.6
    1-propoxy-2-propanol 2471.8
    1-methoxy-2-propyl acetate 3115.09
    2-(2-methoxypropoxy) propanol 1036.19
    mesitylene 1028.49
    ε-caprolactone 2277.27
    p-cymene 1364.81
    epichlorohydrin 2092.82
    1,1,1-trichloroethane 2267.25
    2-aminoethanol 43.31
    morpholine-4-carbaldehyde 830.93
    sulfolane 928.9
    2,2,4-trimethylpentane 819.96
    2-methyltetrahydrofuran 6952.19
    n-hexyl acetate 2674.97
    isooctane 766.25
    2-(2-butoxyethoxy)ethanol 1501.5
    sec-butyl acetate 2517.22
    tert-butyl acetate 3992.97
    decalin 1167.52
    glycerin 34.62
    diglyme 3300.05
    acrylic acid 60.97
    isopropyl myristate 1336.34
    n-butyric acid 1083.85
    acetyl acetate 1028.9
    di(2-ethylhexyl) phthalate 459.68
    ethyl propionate 1881.78
    nitromethane 231.55
    1,2-diethoxyethane 7115.24
    benzonitrile 510.89
    trioctyl phosphate 420.57
    1-bromopropane 3269.48
    gamma-valerolactone 1793.52
    n-decanol 634.64
    triethyl phosphate 1022.54
    4-methyl-2-pentanol 1095.27
    propionitrile 499.21
    vinylene carbonate 405.92
    1,1,2-trichlorotrifluoroethane 466.73
    DMS 658.18
    cumene 807.44
    2-octanol 803.67
    2-hexanone 2400.56
    octyl acetate 1238.22
    limonene 3016.18
    1,2-dimethoxyethane 2807.8
    ethyl orthosilicate 1407.1
    tributyl phosphate 553.44
    diacetone alcohol 1590.3
    N,N-dimethylaniline 921.13
    acrylonitrile 221.17
    aniline 772.6
    1,3-propanediol 194.58
    bromobenzene 1320.74
    dibromomethane 2038.01
    1,1,2,2-tetrachloroethane 1937.3
    2-methyl-cyclohexyl acetate 2485.24
    tetrabutyl urea 758.05
    diisobutyl methanol 2097.28
    2-phenylethanol 831.55
    styrene 1185.23
    dioctyl adipate 1181.17
    dimethyl sulfate 165.9
    ethyl butyrate 5223.6
    methyl lactate 142.44
    butyl lactate 720.91
    diethyl carbonate 1817.44
    propanediol butyl ether 403.4
    triethyl orthoformate 3701.55
    p-tert-butyltoluene 1410.82
    methyl 4-tert-butylbenzoate 979.04
    morpholine 3815.18
    tert-butylamine 1817.39
    n-dodecanol 496.33
    dimethoxymethane 946.23
    ethylene carbonate 530.15
    cyrene 419.53
    2-ethoxyethyl acetate 2257.02
    2-ethylhexyl acetate 5095.99
    1,2,4-trichlorobenzene 871.71
    4-methylpyridine 1945.18
    dibutyl ether 5776.91
    2,6-dimethyl-4-heptanol 2097.28
    DEF 1751.0
    dimethyl isosorbide 1901.96
    tetrachloroethylene 1053.98
    eugenol 550.2
    triacetin 1142.02
    span 80 904.04
    1,4-butanediol 59.23
    1,1-dichloroethane 1984.66
    2-methyl-1-pentanol 1240.2
    methyl formate 66.11
    2-methyl-1-butanol 1287.08
    n-decane 727.24
    butyronitrile 1178.83
    3,7-dimethyl-1-octanol 1501.09
    1-chlorooctane 1654.78
    1-chlorotetradecane 502.35
    n-nonane 823.7
    undecane 413.03
    tert-butylcyclohexane 1093.42
    cyclooctane 1705.96
    cyclopentanol 889.45
    tetrahydropyran 8788.41
    tert-amyl methyl ether 4159.88
    2,5,8-trioxanonane 1741.74
    1-hexene 4058.83
    2-isopropoxyethanol 827.79
    2,2,2-trifluoroethanol 26.25
    methyl butyrate 2129.16

    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
Dill herb (Finland) 2 8006-75-5 Anethum graveolens L., fam. Apiaceae (Umbelliferae) 14.0%
Dill herb (Finland) 3 8006-75-5 Anethum graveolens L., fam. Apiaceae (Umbelliferae) 0.05%
Dill herb (Finland) 1 8006-75-5 Anethum graveolens L., fam. Apiaceae (Umbelliferae) 19.9%
Egletes viscosa (flower heads) Egletes viscosa Less., fam. Asteraceae (Compositae) 0.3%
Tagetes lucida Tagetes lucida Cav. ssp. lucida, fam. Asteraceae (Compositae) 0.8%
Sage, spanish 2 8016-65-7 Salvia lavandulaefolia Vahl., fam. Lamiaceae (Labiatae) 0.1%
Tobacco, Yaka 8037-19-2 Nicotiana tabacum L., fam. Solanaceae 23.0%