Neocembrene

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  • Identifiers

    CAS number
    31570-39-5

    Molecular formula
    C20H32

    SMILES
    C/C/1=C\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(=C)C)/C

    Retention indicies (RI)

    • DB5: 1931.0

  • Odor profile

    Woody 72.29%
    Citrus 69.88%
    Terpenic 58.23%
    Lemon 56.83%
    Herbal 55.8%
    Spicy 53.88%
    Sweet 44.25%
    Pine 43.25%
    Fresh 43.07%
    Camphoreous 35.84%

    Scent© AI

  • Properties

    XLogP3-AA
    5.9

    pKa est.
    10.1 (weak base)

    Molecular weight
    272.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    330°C

    Flash point est.
    136.18 ˚C

  • Synonyms

    • Neocembrene
    • Cembrene A
    • (-)-Cembrene A
    • Neocembrene A
    • 31570-39-5
    • (R)-(-)-Cembrene A
    • (R)-cembrene A
    • CHEBI:7501
    • 2WGK4P4230
    • (1E,5E,9E,12R)-1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene
    • 1,5,9-Trimethyl-12-(1-methylethenyl)-1,5,9-cyclotetradecatriene
    • 1,5,9-Cyclotetradecatriene, 1,5,9-trimethyl-12-(1-methylethenyl)-, (1E,5E,9E,12R)-
    • Cembren A
    • NSC-309918
    • 1,5,9-Cyclotetradecatriene, 1,5,9-trimethyl-12-(1-methylethenyl)-, (R-(E,E,E))-
    • 1,5,9-Cyclotetradecatriene, 1,5,9-trimethyl-12-(1-methylethenyl)-, [R-(E,E,E)]-
    • NEOCEMBRENE [MI]
    • UNII-2WGK4P4230
    • CHEMBL518765
    • 1,5,9-Cyclotetradecatriene, 13-isopropenyl-2,6,10-trimethyl-, (-)-
    • CHEBI:82800
    • (R,1E,5E,9E)-1,5,9-Trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene
    • VWSPQDDPRITBAM-KPGNMOGWSA-N
    • DTXSID401317353
    • LMPR0104190001
    • NSC 309918
    • C09140
    • Q5058639
    • (1E,5E,9E,12R)-1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene
    • (1E,5E,9E,12R)-1,5,9-Trimethyl-12-(propan-2-en-2-yl)cyclotetradeca-1,5,9-triene

  • Applications

    Neocembrene (CAS 31570-39-5) is a cembranoid diterpene used mainly in research and development: as a reference standard in analytical and natural products chemistry (building spectral libraries by NMR/GC–MS/LC–MS and validating extraction–quantitation methods for highly hydrophobic diterpenes), as a chemical scaffold and starting material for the semisynthesis of oxygenated cembranoids for SAR studies, as a probe to investigate terpene biosynthesis mechanisms (terpene cyclases and 14‑membered ring rearrangements), as a chemotaxonomic marker for soft corals/plant resins and for source traceability, and as a preclinical lead explored for reported anti‑inflammatory, antimicrobial, and cytotoxic activities (limited to in vitro/early in vivo); additionally, in fragrance R&D, cembrenoids (including neocembrene) are sometimes evaluated as woody‑amber tonal components and longevity boosters in experimental accords, subject to safety and regulatory constraints.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 129.7
    methanol 36.68
    isopropanol 128.63
    water 0.0
    ethyl acetate 664.79
    n-propanol 150.74
    acetone 153.98
    n-butanol 234.52
    acetonitrile 59.34
    DMF 67.65
    toluene 924.63
    isobutanol 116.74
    1,4-dioxane 935.21
    methyl acetate 197.09
    THF 1473.2
    2-butanone 343.95
    n-pentanol 177.3
    sec-butanol 221.81
    n-hexane 509.1
    ethylene glycol 2.08
    NMP 138.27
    cyclohexane 668.31
    DMSO 77.34
    n-butyl acetate 1153.51
    n-octanol 161.32
    chloroform 706.95
    n-propyl acetate 390.25
    acetic acid 40.05
    dichloromethane 566.98
    cyclohexanone 544.8
    propylene glycol 11.44
    isopropyl acetate 614.32
    DMAc 192.74
    2-ethoxyethanol 145.06
    isopentanol 257.68
    n-heptane 681.82
    ethyl formate 88.58
    1,2-dichloroethane 417.81
    n-hexanol 432.97
    2-methoxyethanol 133.57
    isobutyl acetate 331.74
    tetrachloromethane 154.92
    n-pentyl acetate 429.01
    transcutol 1536.06
    n-heptanol 172.94
    ethylbenzene 537.74
    MIBK 412.86
    2-propoxyethanol 395.04
    tert-butanol 232.49
    MTBE 1066.09
    2-butoxyethanol 217.78
    propionic acid 47.12
    o-xylene 458.35
    formic acid 3.5
    diethyl ether 1431.39
    m-xylene 585.94
    p-xylene 465.32
    chlorobenzene 330.03
    dimethyl carbonate 54.08
    n-octane 143.45
    formamide 7.46
    cyclopentanone 369.5
    2-pentanone 473.44
    anisole 565.34
    cyclopentyl methyl ether 941.15
    gamma-butyrolactone 247.56
    1-methoxy-2-propanol 186.66
    pyridine 580.57
    3-pentanone 387.9
    furfural 181.85
    n-dodecane 61.42
    diethylene glycol 73.07
    diisopropyl ether 717.6
    tert-amyl alcohol 313.76
    acetylacetone 355.88
    n-hexadecane 75.61
    acetophenone 302.43
    methyl propionate 263.82
    isopentyl acetate 1133.57
    trichloroethylene 561.07
    n-nonanol 189.91
    cyclohexanol 294.14
    benzyl alcohol 147.32
    2-ethylhexanol 530.36
    isooctanol 182.44
    dipropyl ether 2027.76
    1,2-dichlorobenzene 313.72
    ethyl lactate 72.82
    propylene carbonate 193.68
    n-methylformamide 20.09
    2-pentanol 276.63
    n-pentane 341.29
    1-propoxy-2-propanol 537.65
    1-methoxy-2-propyl acetate 880.86
    2-(2-methoxypropoxy) propanol 404.9
    mesitylene 409.44
    ε-caprolactone 478.71
    p-cymene 453.78
    epichlorohydrin 511.48
    1,1,1-trichloroethane 540.64
    2-aminoethanol 12.83
    morpholine-4-carbaldehyde 251.02
    sulfolane 218.18
    2,2,4-trimethylpentane 193.13
    2-methyltetrahydrofuran 1410.7
    n-hexyl acetate 554.32
    isooctane 163.33
    2-(2-butoxyethoxy)ethanol 465.19
    sec-butyl acetate 500.89
    tert-butyl acetate 833.74
    decalin 322.88
    glycerin 14.01
    diglyme 952.62
    acrylic acid 20.4
    isopropyl myristate 373.95
    n-butyric acid 203.79
    acetyl acetate 302.75
    di(2-ethylhexyl) phthalate 206.44
    ethyl propionate 413.84
    nitromethane 56.44
    1,2-diethoxyethane 1915.95
    benzonitrile 179.33
    trioctyl phosphate 121.5
    1-bromopropane 712.21
    gamma-valerolactone 402.33
    n-decanol 139.94
    triethyl phosphate 296.58
    4-methyl-2-pentanol 208.27
    propionitrile 121.95
    vinylene carbonate 122.84
    1,1,2-trichlorotrifluoroethane 136.34
    DMS 234.98
    cumene 355.04
    2-octanol 144.6
    2-hexanone 393.05
    octyl acetate 345.51
    limonene 748.35
    1,2-dimethoxyethane 577.2
    ethyl orthosilicate 385.75
    tributyl phosphate 170.68
    diacetone alcohol 338.67
    N,N-dimethylaniline 416.39
    acrylonitrile 66.29
    aniline 290.51
    1,3-propanediol 47.62
    bromobenzene 478.73
    dibromomethane 496.27
    1,1,2,2-tetrachloroethane 575.74
    2-methyl-cyclohexyl acetate 646.69
    tetrabutyl urea 219.96
    diisobutyl methanol 394.07
    2-phenylethanol 290.75
    styrene 498.16
    dioctyl adipate 448.66
    dimethyl sulfate 56.6
    ethyl butyrate 1039.02
    methyl lactate 47.26
    butyl lactate 163.52
    diethyl carbonate 456.05
    propanediol butyl ether 109.75
    triethyl orthoformate 812.13
    p-tert-butyltoluene 479.84
    methyl 4-tert-butylbenzoate 392.86
    morpholine 916.49
    tert-butylamine 261.44
    n-dodecanol 114.18
    dimethoxymethane 223.04
    ethylene carbonate 135.17
    cyrene 160.32
    2-ethoxyethyl acetate 551.66
    2-ethylhexyl acetate 1094.47
    1,2,4-trichlorobenzene 342.88
    4-methylpyridine 593.58
    dibutyl ether 987.59
    2,6-dimethyl-4-heptanol 394.07
    DEF 377.01
    dimethyl isosorbide 805.99
    tetrachloroethylene 320.18
    eugenol 224.09
    triacetin 344.31
    span 80 317.05
    1,4-butanediol 13.58
    1,1-dichloroethane 385.56
    2-methyl-1-pentanol 249.61
    methyl formate 14.87
    2-methyl-1-butanol 238.14
    n-decane 131.67
    butyronitrile 221.87
    3,7-dimethyl-1-octanol 284.03
    1-chlorooctane 332.53
    1-chlorotetradecane 139.18
    n-nonane 139.75
    undecane 85.02
    tert-butylcyclohexane 301.2
    cyclooctane 360.96
    cyclopentanol 152.15
    tetrahydropyran 1730.14
    tert-amyl methyl ether 908.56
    2,5,8-trioxanonane 704.39
    1-hexene 809.59
    2-isopropoxyethanol 164.62
    2,2,2-trifluoroethanol 7.83
    methyl butyrate 396.77

    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
Olibanum, Frankincense (Eritrea) 8016-36-2 Boswellia carterii Birdwood, fam. Burseraceae 2.3%
Olibanum, Frankincense (Somalia) 1 8016-36-2 Boswellia carterii Birdwood, fam. Burseraceae 1.4%
Rhus coriaria Rhus coriaria L., fam. Anarcadiaceae 10.0%
Pinus sibirica (Mongolia) 1a Pinus sibirica (Rupr.) Mayr (Siberian pine), fam. Pinaceae 0.2%
Pinus sibirica (Mongolia) 1b Pinus sibirica (Rupr.) Mayr (Siberian pine), fam. Pinaceae 6.5%
Pinus halepensis (Greece) Pinus halepensis Miller, fam. Pinaceae 7.5%
Pinus pinaster (Greece) needle 8000-26-8 Pinus pinaster Ait., fam. Pinaceae 2.4%