2,6-Dimethyl-2,4,6-octatriene

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  • Identifiers

    CAS number
    3016-19-1

    Molecular formula
    C10H16

    SMILES
    C/C=C(\C)/C=C/C=C(C)C

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 1142.0
    • Carbowax: 1382.5

  • Odor profile

    Herbal 73.01%
    Sweet 70.63%
    Floral 70.08%
    Citrus 64.27%
    Tropical 58.51%
    Terpenic 57.13%
    Woody 57.07%
    Fresh 54.32%
    Lemon 54.04%
    Green 47.76%

    Scent© AI

  • Properties

    XLogP3-AA
    4.2

    Molecular weight
    136.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    179°C

    Flash point est.
    49.73 ˚C

  • Synonyms

    • Alloocimene
    • 673-84-7
    • 2,6-Dimethyl-2,4,6-octatriene
    • ALLO-OCIMENE
    • 3016-19-1
    • (4E,6E)-2,6-dimethylocta-2,4,6-triene
    • (4E,6E)-Alloocimene
    • trans,trans-Alloocimene
    • (4E,6E)-Allocimene
    • (E,E)-2,6-Dimethyl-2,4,6-octatriene
    • 2,4,6-Octatriene, 2,6-dimethyl-, (4E,6E)-
    • 2,4,6-Octatriene, 2,6-dimethyl-
    • 2,4,6-Octatriene, 2,6-dimethyl-, (E,E)-
    • trans-Alloocimene
    • Alloocimene, (4E,6E)-
    • 6TF53L340E
    • 2,6-Dimethyl-2,4E,6E-octatriene
    • (E,E)-2,6-Dimethylocta-2,4,6-triene
    • DTXCID50196508
    • Allocymene
    • OCIMENE, ALLO
    • CAS-673-84-7
    • EINECS 211-614-5
    • EINECS 221-153-1
    • DTXSID4027288
    • NSC 406263
    • UNII-6TF53L340E
    • AI3-00737
    • Alloocimene I
    • NSC406263
    • ocimene (allo-)
    • Z-Neo-allo-ocimene
    • (4E,6Z)-2,6-Dimethyl-2,4,6-octatriene
    • (4E,6Z)-2,6-dimethylocta-2,4,6-triene
    • (E,E)-allo-ocimene
    • ALLOOCIMENE A
    • trans,trans-allo-ocimene
    • UNII-J9D0BS5BZN
    • (4E,6E)-allo-ocimene
    • J9D0BS5BZN
    • (E,E)-ALLOOCIMENE
    • OCIMENE, A110
    • 4-trans-6-trans-alloocimene
    • CHEMBL2268552
    • CHEBI:90064
    • DTXSID00883936
    • CHEBI:141222
    • Tox21_202278
    • Tox21_303244
    • BBL027750
    • LMFA11000042
    • STL146333
    • AKOS005720971
    • AKOS040744565
    • FD34369
    • NSC-406263
    • NCGC00249203-01
    • NCGC00257015-01
    • NCGC00259827-01
    • VS-08587
    • 2,6-Dimethyl-octa-2,4,6-triene, trans
    • 2,6-Octatriene, 2,6-dimethyl- (VAN8C
    • 2,6-dimethyl-octa-2,4trans,6trans-triene
    • 2,4,6-Octatriene, 2,6-dimethyl- (VAN)
    • D1277
    • NS00013050
    • 2,6-Dimethyl-2,4,6-octatriene, mixture of isomers
    • Q15628365
    • 2,6-Dimethyl-2,4,6-octatriene, technical grade, 80%

  • Applications

    2,6-Dimethyl-2,4,6-octatriene (CAS 3016-19-1) is a conjugated triene monoterpene hydrocarbon used mainly as a synthetic building block and reaction probe: a precursor to terpene and flavor–fragrance frameworks, an intermediate for ring construction via Diels–Alder chemistry, a substrate for hydrosilylation, hydroboration, epoxidation, and radical additions; an analytical GC/GC–MS reference and a photochemical model for E/Z isomerization, trans-addition, and autoxidation; a tool to study mechanisms and catalytic selectivity in triene additions and the polymerization/copolymerization behavior of polyenes; it also supports fragrance R&D, cosmetic intermediates, and aroma stability optimization in consumer product formulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 257.36
    methanol 129.21
    isopropanol 220.24
    water 0.1
    ethyl acetate 476.48
    n-propanol 231.85
    acetone 268.63
    n-butanol 354.59
    acetonitrile 193.07
    DMF 175.84
    toluene 515.54
    isobutanol 182.87
    1,4-dioxane 898.27
    methyl acetate 255.05
    THF 1231.33
    2-butanone 349.57
    n-pentanol 265.8
    sec-butanol 313.4
    n-hexane 896.64
    ethylene glycol 20.5
    NMP 286.26
    cyclohexane 820.15
    DMSO 171.86
    n-butyl acetate 888.72
    n-octanol 296.15
    chloroform 910.39
    n-propyl acetate 301.78
    acetic acid 124.7
    dichloromethane 602.86
    cyclohexanone 511.29
    propylene glycol 55.96
    isopropyl acetate 355.97
    DMAc 276.68
    2-ethoxyethanol 217.12
    isopentanol 324.84
    n-heptane 1057.35
    ethyl formate 124.35
    1,2-dichloroethane 396.78
    n-hexanol 753.53
    2-methoxyethanol 242.77
    isobutyl acetate 244.57
    tetrachloromethane 239.95
    n-pentyl acetate 323.41
    transcutol 1072.24
    n-heptanol 297.85
    ethylbenzene 348.96
    MIBK 280.18
    2-propoxyethanol 562.59
    tert-butanol 415.44
    MTBE 845.55
    2-butoxyethanol 282.13
    propionic acid 118.02
    o-xylene 305.3
    formic acid 16.88
    diethyl ether 1020.59
    m-xylene 319.14
    p-xylene 367.31
    chlorobenzene 322.08
    dimethyl carbonate 72.09
    n-octane 229.66
    formamide 27.91
    cyclopentanone 402.51
    2-pentanone 393.27
    anisole 424.75
    cyclopentyl methyl ether 753.54
    gamma-butyrolactone 296.13
    1-methoxy-2-propanol 259.77
    pyridine 551.54
    3-pentanone 315.87
    furfural 254.82
    n-dodecane 102.05
    diethylene glycol 159.12
    diisopropyl ether 457.63
    tert-amyl alcohol 486.72
    acetylacetone 292.45
    n-hexadecane 118.1
    acetophenone 263.25
    methyl propionate 240.54
    isopentyl acetate 710.68
    trichloroethylene 593.34
    n-nonanol 299.3
    cyclohexanol 389.94
    benzyl alcohol 165.69
    2-ethylhexanol 713.98
    isooctanol 239.81
    dipropyl ether 1514.36
    1,2-dichlorobenzene 286.37
    ethyl lactate 97.27
    propylene carbonate 230.67
    n-methylformamide 59.14
    2-pentanol 341.05
    n-pentane 517.99
    1-propoxy-2-propanol 609.72
    1-methoxy-2-propyl acetate 545.08
    2-(2-methoxypropoxy) propanol 385.07
    mesitylene 231.32
    ε-caprolactone 435.24
    p-cymene 332.32
    epichlorohydrin 469.33
    1,1,1-trichloroethane 578.94
    2-aminoethanol 63.25
    morpholine-4-carbaldehyde 340.57
    sulfolane 314.62
    2,2,4-trimethylpentane 207.6
    2-methyltetrahydrofuran 1100.54
    n-hexyl acetate 485.39
    isooctane 161.45
    2-(2-butoxyethoxy)ethanol 431.36
    sec-butyl acetate 301.77
    tert-butyl acetate 467.19
    decalin 325.72
    glycerin 56.71
    diglyme 781.96
    acrylic acid 74.93
    isopropyl myristate 283.45
    n-butyric acid 269.75
    acetyl acetate 258.6
    di(2-ethylhexyl) phthalate 182.55
    ethyl propionate 301.29
    nitromethane 139.96
    1,2-diethoxyethane 969.85
    benzonitrile 226.83
    trioctyl phosphate 134.64
    1-bromopropane 660.8
    gamma-valerolactone 400.25
    n-decanol 222.76
    triethyl phosphate 237.88
    4-methyl-2-pentanol 228.23
    propionitrile 231.13
    vinylene carbonate 159.17
    1,1,2-trichlorotrifluoroethane 243.48
    DMS 215.72
    cumene 242.08
    2-octanol 219.86
    2-hexanone 388.9
    octyl acetate 315.6
    limonene 621.49
    1,2-dimethoxyethane 647.54
    ethyl orthosilicate 287.52
    tributyl phosphate 172.42
    diacetone alcohol 310.95
    N,N-dimethylaniline 325.51
    acrylonitrile 154.84
    aniline 281.99
    1,3-propanediol 109.72
    bromobenzene 404.68
    dibromomethane 585.81
    1,1,2,2-tetrachloroethane 621.37
    2-methyl-cyclohexyl acetate 497.84
    tetrabutyl urea 220.45
    diisobutyl methanol 380.03
    2-phenylethanol 318.45
    styrene 374.82
    dioctyl adipate 313.55
    dimethyl sulfate 86.54
    ethyl butyrate 651.17
    methyl lactate 82.02
    butyl lactate 159.96
    diethyl carbonate 347.35
    propanediol butyl ether 176.86
    triethyl orthoformate 528.62
    p-tert-butyltoluene 345.32
    methyl 4-tert-butylbenzoate 298.33
    morpholine 905.16
    tert-butylamine 447.56
    n-dodecanol 182.59
    dimethoxymethane 239.09
    ethylene carbonate 162.55
    cyrene 194.62
    2-ethoxyethyl acetate 342.22
    2-ethylhexyl acetate 731.17
    1,2,4-trichlorobenzene 334.77
    4-methylpyridine 505.9
    dibutyl ether 831.35
    2,6-dimethyl-4-heptanol 380.03
    DEF 366.97
    dimethyl isosorbide 580.03
    tetrachloroethylene 379.5
    eugenol 228.26
    triacetin 307.29
    span 80 392.33
    1,4-butanediol 42.69
    1,1-dichloroethane 441.68
    2-methyl-1-pentanol 309.77
    methyl formate 41.12
    2-methyl-1-butanol 298.63
    n-decane 210.08
    butyronitrile 359.31
    3,7-dimethyl-1-octanol 359.13
    1-chlorooctane 404.15
    1-chlorotetradecane 164.93
    n-nonane 243.6
    undecane 136.67
    tert-butylcyclohexane 295.3
    cyclooctane 411.91
    cyclopentanol 255.29
    tetrahydropyran 1341.29
    tert-amyl methyl ether 751.13
    2,5,8-trioxanonane 563.62
    1-hexene 1095.42
    2-isopropoxyethanol 205.81
    2,2,2-trifluoroethanol 29.22
    methyl butyrate 333.64

    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
Artemisia nilagirica (vulgaris) (India) 1 Artemisia nilagirica (C.B. Clarks) Pamp. (A. vulgaris Hook f.), Asteraceae 0.21%
Celery flower 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.1%
Celery seed 1 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.05%
Celery leaf 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.05%
Celery root 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.4%
Celery stem 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.05%
Myrtle leaf (Morocco) 1 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.1%
Lavandin (USA) 1a (Dutch) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia) (Dutch cultivar), fam.Lamiaceae 0.01%
Lavandin (USA) 1b (Grappenhall) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia) (Grappenhall cultivar),Lamiacea 0.01%
Lavandin (USA) 1d (Hidcote Giant) 8022-15-9 Lavandula x hydriba Rev. (L. x intermedia) (Hidcote Giant cultivar)Lamiace 0.04%
Lavandin (USA) 1e (Provence) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia) (Provence cultivar), Lamiaceae 0.01%
Lavandin (USA) 1f (Seal) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia) (Seal cultivar), fam. Lamiaceae 0.01%
Lavandin (USA) 1c (Grosso) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia) (Grosso cultivar),fam.Lamiaceae 0.04%
Lavender (USA) (var. Nana Alba) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Nana Alba cultivar) 0.26%
Lavender (USA) (var. Loddon pink) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Loddon pink cultivar) 0.02%
Lavender (USA) (var. Jean Davis) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Jean Davis cultivar) 0.05%
Lavender (USA) (var. Rosea) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Rosea cultivar) 0.06%
Lavender (USA) (var. Hidcote) 8000-28-0 Lavandula angustigolia Mill. (L. officinalis Chaix) (Hidcote cultivar) 0.17%
Lavender (USA) (var. Mitcham Grey) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Mitcham Grey cult.) 0.1%
Lavender (USA) (var. Munstead) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Munstead cultivar) 0.01%
Lavender (USA) (var. Compacta) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Compacta cultivar) 0.09%
Lavender (USA) (var. Graves) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Graves cultivar) 0.02%
Lavender (USA) (var. Irene Doyle) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Irene Doyle cultivar) 0.04%
Lavender (USA) (var. Maillette) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Maillette cultivar) 0.4%
Lavender (USA) (var. Twickel Purple) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Twickel Purple cult.) 0.13%
Tagetes 2 8016-84-0 Tagetes minuta L. (Marigold), fam. Asteraceae (Compositae) 0.03%
Lovage seed (France) 8016-31-7 Levisticum officinale Koch, fam. Apiaceae (Umbelliferae) 0.13%
Tarragon (USA) 1 8016-88-4 Artemisia dracunculus L. (French type), fam. Asteraceae (Compositae) 0.03%
Tarragon (USA) 2 8016-88-4 Artemisia dracunculus L. (French type), fam. Asteraceae (Compositae) 0.04%
Tarragon (USA) 3 8016-88-4 Artemisia dracunculus L. (Russian type), fam. Asteraceae (Compositae) 0.02%
Tarragon (USA) 4 8016-88-4 Artemisia dracunculus L. (Russian type), fam. Asteraceae (Compositae) 0.03%
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.03%
Lavandula pinnata Lavandula pinnata L. fil va. pinnata, fam Lamiaceae (Labiatae) 0.4%
Leptospermum javanicum (Malaysia) Leptospermum javanicum Blume, fam. Myrtaceae 0.1%
Tarragon (Italy) 3 8016-88-4 Artemisia dracunculus L. (French type), fam. Asteraceae (Compositae) 0.13%
Tarragon (USA) 6 8016-88-4 Artemisia dracunculus L. (French type), fam. Asteraceae (Compositae) 0.07%
Calamus (Bangladesh) root 8015-79-0 Acorus calamus L., fam. Araceae 0.01%
Lemongrass (Lagos) 8007-02-1 Cymbopogon citratus (DC) Stapf (C. flexuosus), fam. Poaceae (Gramineae) 0.1%
Ridolfia segetum (Spain) 1a stem Ridolfia segetum (L.) Moris, fam. Apiaceae (Umbelliferae) 0.1%
Ridolfia segetum (Spain) 1b leaf Ridolfia segetum (L.) Moris, fam. Apiaceae (Umbelliferae) 0.1%
Ridolfia segetum (Spain) 1c flower Ridolfia segetum (L.) Moris, fam. Apiaceae (Umbelliferae) 0.1%
Thymus x oblongifolius (Lithuania) Thymus x oblongifolius Opiz, fam. Lamiaceae (Labiatae) 0.05%
Artemisia campestris, ssp. glutinosa (Italy) Artemisia campestris L. ssp. glutinosa (Ten.) Briq. et Cavill., Asteraceae 0.2%
Teucrium salviastrum (Portugal) Teucrium salviastrum Schreber, fam. Lamiaceae (Lagiatae) 0.1%
Asafoetida (Iran) 1 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.01%
Lavender (Australia) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.04%