3,7-Dimethyl-1,6-octadien-3-yl isobutyrate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    78-35-3

    Molecular formula
    C14H24O2

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

    Safety labels

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 1374.0
    • Carbowax: 1597.0

  • Odor profile

    Fruity 88.34%
    Sweet 76.83%
    Floral 73.75%
    Citrus 66.06%
    Bergamot 58.35%
    Rose 56.18%
    Woody 55.59%
    Green 49.97%
    Tropical 49.84%
    Fresh 48.1%

    Scent© AI

  • Properties

    XLogP3-AA
    4.3

    Molecular weight
    224.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • < 25 °C

    Boiling point

    • 228.00 to 230.00 °C. @ 760.00 mm Hg

    Flash point est.
    101.29 ˚C

    Solubility expt.

    • 10 mg/L @ 20 °C (exp)
    • insoluble in water; miscible with alcohol and ether
    • 1 ml in 3 ml 80% alcohol (in ethanol)

  • Synonyms

    • Linalyl isobutyrate
    • 78-35-3
    • Linalool isobutyrate
    • Linalyl 2-methylpropanoate
    • Isobutyric acid, linalyl ester
    • Linalool, isobutyrate
    • 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
    • FEMA No. 2640
    • 1,5-Dimethyl-1-vinyl-4-hexenyl isobutyrate
    • 3,7-Dimethyl-1,6-octadienyl isobutyrate
    • 1,6-Octadien-3-ol, 3,7-dimethyl-, isobutyrate
    • NSC 46145
    • 3,7-Dimethyl-1,6-octadien-3-yl isobutyrate
    • ISOBUTYRIC ACID, 1,5-DIMETHYL-1-VINYL-4-HEXENYL ESTER
    • 1,5-Dimethyl-1-vinylhex-4-enyl isobutyrate
    • EINECS 201-108-2
    • EINECS 305-132-5
    • 3,7-Dimethyl-1,6-octadien-3-ol isobutyrate
    • 3,7-Dimethyl-1,6-octadien-3-yl isobutanoate
    • BRN 1726378
    • DTXSID6047490
    • 3,7-Dimethyl-1,6-octadien-3-yl 2-methylpropanoate
    • 1-Ethenyl-1,5-dimethyl-4-hexenyl 2-methylpropanoate
    • AI3-24264
    • Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester
    • NSC-46145
    • (1)-1,5-Dimethyl-1-vinylhex-4-enyl isobutyrate
    • 8867Y4G46L
    • Isobutyric acid, linalyl ester (6CI)
    • DTXCID4027490
    • LINALYL ISOBUTYRATE [FCC]
    • LINALYL ISOBUTYRATE [FHFI]
    • 4-02-00-00849 (Beilstein Handbook Reference)
    • Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester
    • 3,7-Dimethylocta-1,6-dien-3-yl isobutyrate
    • 1,5-Dimethyl-1-vinyl-4-hexenyl 2-methylpropanoate
    • linalylisobutyrat
    • UNII-8867Y4G46L
    • Linalol isobutyrate
    • Linalyl iso-Butyrate
    • 3,6-octadienyl isobutyrate
    • SCHEMBL560781
    • 3,6-octadien-3-yl isobutyrate
    • CHEMBL3185164
    • FEMA 2640
    • 1, 3,7-dimethyl-, isobutyrate
    • CHEBI:171776
    • NSC46145
    • Tox21_302721
    • AKOS015837556
    • CAS-78-35-3
    • NCGC00256753-01
    • AS-77518
    • 3,7-Dimethyl-1, 6-octadienyl isobutyrate
    • WLN: 1Y1&VOX1&1U1&3UY1&1
    • DB-056304
    • NS00012795
    • 3, 7-Dimethyl-1,6-octadien-3-yl isobutyrate
    • D93228
    • Isobutyric acid,5-dimethyl-1-vinyl-4-hexenyl ester
    • Q27269894
    • Propanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1070.44
    methanol 767.48
    isopropanol 1305.94
    water 0.39
    ethyl acetate 1444.99
    n-propanol 1088.95
    acetone 1123.22
    n-butanol 1294.03
    acetonitrile 663.65
    DMF 1264.64
    toluene 1420.42
    isobutanol 1232.84
    1,4-dioxane 1885.38
    methyl acetate 1096.45
    THF 2523.53
    2-butanone 1501.69
    n-pentanol 1249.78
    sec-butanol 1864.41
    n-hexane 989.12
    ethylene glycol 64.42
    NMP 1389.29
    cyclohexane 963.6
    DMSO 662.39
    n-butyl acetate 1908.03
    n-octanol 1126.25
    chloroform 3869.46
    n-propyl acetate 1102.68
    acetic acid 581.3
    dichloromethane 2697.95
    cyclohexanone 2175.5
    propylene glycol 229.52
    isopropyl acetate 1234.91
    DMAc 1786.26
    2-ethoxyethanol 901.45
    isopentanol 1563.95
    n-heptane 456.67
    ethyl formate 672.02
    1,2-dichloroethane 1533.02
    n-hexanol 1943.51
    2-methoxyethanol 903.46
    isobutyl acetate 936.04
    tetrachloromethane 702.53
    n-pentyl acetate 1211.69
    transcutol 2453.92
    n-heptanol 938.7
    ethylbenzene 1183.07
    MIBK 1071.98
    2-propoxyethanol 1478.48
    tert-butanol 2085.48
    MTBE 2880.93
    2-butoxyethanol 936.08
    propionic acid 583.97
    o-xylene 1024.55
    formic acid 107.73
    diethyl ether 1563.25
    m-xylene 1087.33
    p-xylene 1583.97
    chlorobenzene 1229.74
    dimethyl carbonate 309.81
    n-octane 255.51
    formamide 152.77
    cyclopentanone 1622.9
    2-pentanone 1291.97
    anisole 1282.25
    cyclopentyl methyl ether 1653.26
    gamma-butyrolactone 1449.59
    1-methoxy-2-propanol 967.53
    pyridine 1472.04
    3-pentanone 1032.64
    furfural 1156.37
    n-dodecane 178.48
    diethylene glycol 579.09
    diisopropyl ether 878.13
    tert-amyl alcohol 2569.71
    acetylacetone 1129.97
    n-hexadecane 199.49
    acetophenone 1066.71
    methyl propionate 859.42
    isopentyl acetate 1900.95
    trichloroethylene 2825.77
    n-nonanol 974.54
    cyclohexanol 1642.99
    benzyl alcohol 893.47
    2-ethylhexanol 1365.07
    isooctanol 832.35
    dipropyl ether 1068.68
    1,2-dichlorobenzene 1144.01
    ethyl lactate 419.58
    propylene carbonate 1101.44
    n-methylformamide 387.83
    2-pentanol 1419.32
    n-pentane 546.47
    1-propoxy-2-propanol 1334.67
    1-methoxy-2-propyl acetate 1196.68
    2-(2-methoxypropoxy) propanol 938.2
    mesitylene 713.26
    ε-caprolactone 2062.01
    p-cymene 649.29
    epichlorohydrin 1809.76
    1,1,1-trichloroethane 2332.49
    2-aminoethanol 249.08
    morpholine-4-carbaldehyde 1498.27
    sulfolane 1336.74
    2,2,4-trimethylpentane 390.94
    2-methyltetrahydrofuran 2697.17
    n-hexyl acetate 1867.63
    isooctane 287.64
    2-(2-butoxyethoxy)ethanol 1150.12
    sec-butyl acetate 1050.13
    tert-butyl acetate 1381.05
    decalin 511.34
    glycerin 220.83
    diglyme 1752.14
    acrylic acid 365.92
    isopropyl myristate 718.88
    n-butyric acid 1218.29
    acetyl acetate 792.64
    di(2-ethylhexyl) phthalate 559.67
    ethyl propionate 939.18
    nitromethane 722.48
    1,2-diethoxyethane 1480.19
    benzonitrile 1053.15
    trioctyl phosphate 432.68
    1-bromopropane 1704.62
    gamma-valerolactone 1873.07
    n-decanol 698.16
    triethyl phosphate 483.47
    4-methyl-2-pentanol 959.82
    propionitrile 874.3
    vinylene carbonate 942.45
    1,1,2-trichlorotrifluoroethane 974.87
    DMS 823.03
    cumene 778.08
    2-octanol 910.67
    2-hexanone 1309.01
    octyl acetate 903.01
    limonene 1037.78
    1,2-dimethoxyethane 1728.16
    ethyl orthosilicate 526.99
    tributyl phosphate 542.86
    diacetone alcohol 1119.54
    N,N-dimethylaniline 1010.26
    acrylonitrile 677.19
    aniline 919.43
    1,3-propanediol 492.15
    bromobenzene 1493.93
    dibromomethane 2194.34
    1,1,2,2-tetrachloroethane 2629.35
    2-methyl-cyclohexyl acetate 1093.84
    tetrabutyl urea 631.89
    diisobutyl methanol 705.18
    2-phenylethanol 1103.26
    styrene 1191.14
    dioctyl adipate 841.88
    dimethyl sulfate 421.25
    ethyl butyrate 1124.44
    methyl lactate 334.61
    butyl lactate 755.46
    diethyl carbonate 714.41
    propanediol butyl ether 889.55
    triethyl orthoformate 776.49
    p-tert-butyltoluene 638.74
    methyl 4-tert-butylbenzoate 963.17
    morpholine 2074.16
    tert-butylamine 1725.79
    n-dodecanol 522.64
    dimethoxymethane 872.36
    ethylene carbonate 841.22
    cyrene 719.39
    2-ethoxyethyl acetate 1092.98
    2-ethylhexyl acetate 1574.4
    1,2,4-trichlorobenzene 1350.35
    4-methylpyridine 2199.04
    dibutyl ether 1294.29
    2,6-dimethyl-4-heptanol 705.18
    DEF 1384.54
    dimethyl isosorbide 1432.44
    tetrachloroethylene 1605.04
    eugenol 803.59
    triacetin 1033.8
    span 80 981.19
    1,4-butanediol 293.4
    1,1-dichloroethane 2216.16
    2-methyl-1-pentanol 1533.81
    methyl formate 323.37
    2-methyl-1-butanol 1535.21
    n-decane 304.81
    butyronitrile 1279.3
    3,7-dimethyl-1-octanol 1165.36
    1-chlorooctane 889.69
    1-chlorotetradecane 366.5
    n-nonane 325.49
    undecane 222.23
    tert-butylcyclohexane 529.27
    cyclooctane 366.32
    cyclopentanol 1194.59
    tetrahydropyran 2667.34
    tert-amyl methyl ether 2141.53
    2,5,8-trioxanonane 1168.92
    1-hexene 1738.97
    2-isopropoxyethanol 888.97
    2,2,2-trifluoroethanol 164.38
    methyl butyrate 1296.36

    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
Cinnamon bark 8 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.1%