Preisocalamendiol

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  • Identifiers

    CAS number
    25645-19-6

    Molecular formula
    C15H24O

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

  • Odor profile

    Herbal 78.76%
    Mint 71.7%
    Woody 57.63%
    Camphoreous 53.57%
    Fresh 52.16%
    Spicy 52.08%
    Green 43.24%
    Cooling 41.84%
    Citrus 41.04%
    Terpenic 36.33%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    Molecular weight
    220.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    299°C

    Flash point est.
    112.15 ˚C

  • Synonyms

    • Preisocalamendiol
    • (+)-Preisocalamenediol
    • 25645-19-6
    • CHEBI:68149
    • Preisocalamenediol
    • (2S,5E)-5-methyl-9-methylidene-2-(propan-2-yl)cyclodec-5-en-1-one
    • CHEMBL1814553
    • DTXSID801316452
    • HY-N1537
    • 5-Cyclodecen-1-one, 5-methyl-9-methylene-2-(1-methylethyl)-, (S-(E))-
    • AKOS040762221
    • FS-9665
    • CS-0017086
    • Q27136639
    • (2S,5E)-5-methyl-9-methylidene-2-propan-2-ylcyclodec-5-en-1-one

  • Applications

    Preisocalamendiol (CAS 25645-19-6) is a natural sesquiterpenoid diol whose applications are mainly research-oriented: it serves as a reference standard for qualitative/quantitative analysis by LC-MS and NMR and for botanical quality control; supports chemotaxonomy and structural elucidation of related terpenoids; functions as a building block/intermediate for synthesizing analogues in structure–activity studies; and is used as a test article for bioactivity screening (e.g., antimicrobial, anti-inflammatory, antioxidant) at in vitro and preclinical levels; it is also employed in teaching natural-product isolation and stereochemical investigations, but it is not an approved pharmaceutical ingredient or consumer additive.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1688.94
    methanol 1634.72
    isopropanol 1631.06
    water 0.52
    ethyl acetate 740.97
    n-propanol 1308.45
    acetone 944.84
    n-butanol 1384.1
    acetonitrile 850.4
    DMF 863.47
    toluene 739.86
    isobutanol 1015.23
    1,4-dioxane 1873.89
    methyl acetate 535.32
    THF 2339.56
    2-butanone 798.99
    n-pentanol 806.35
    sec-butanol 1096.7
    n-hexane 173.04
    ethylene glycol 86.79
    NMP 667.13
    cyclohexane 403.05
    DMSO 582.81
    n-butyl acetate 875.41
    n-octanol 415.21
    chloroform 2791.0
    n-propyl acetate 485.49
    acetic acid 642.95
    dichloromethane 1885.4
    cyclohexanone 1349.83
    propylene glycol 250.72
    isopropyl acetate 510.66
    DMAc 532.85
    2-ethoxyethanol 526.19
    isopentanol 1091.01
    n-heptane 143.39
    ethyl formate 557.96
    1,2-dichloroethane 955.46
    n-hexanol 1145.55
    2-methoxyethanol 966.22
    isobutyl acetate 353.28
    tetrachloromethane 354.19
    n-pentyl acetate 462.02
    transcutol 2183.86
    n-heptanol 424.95
    ethylbenzene 350.99
    MIBK 477.22
    2-propoxyethanol 986.26
    tert-butanol 1423.95
    MTBE 867.32
    2-butoxyethanol 571.01
    propionic acid 466.57
    o-xylene 348.91
    formic acid 134.14
    diethyl ether 1048.74
    m-xylene 462.23
    p-xylene 415.44
    chlorobenzene 770.63
    dimethyl carbonate 145.15
    n-octane 46.23
    formamide 194.94
    cyclopentanone 1150.32
    2-pentanone 760.87
    anisole 479.27
    cyclopentyl methyl ether 906.7
    gamma-butyrolactone 1014.02
    1-methoxy-2-propanol 846.59
    pyridine 1386.32
    3-pentanone 413.62
    furfural 877.52
    n-dodecane 33.32
    diethylene glycol 458.89
    diisopropyl ether 283.94
    tert-amyl alcohol 894.29
    acetylacetone 531.87
    n-hexadecane 39.18
    acetophenone 394.18
    methyl propionate 397.58
    isopentyl acetate 759.19
    trichloroethylene 1833.34
    n-nonanol 337.24
    cyclohexanol 1182.48
    benzyl alcohol 490.61
    2-ethylhexanol 549.96
    isooctanol 326.05
    dipropyl ether 583.49
    1,2-dichlorobenzene 548.36
    ethyl lactate 197.15
    propylene carbonate 690.77
    n-methylformamide 421.38
    2-pentanol 887.63
    n-pentane 194.05
    1-propoxy-2-propanol 865.47
    1-methoxy-2-propyl acetate 587.0
    2-(2-methoxypropoxy) propanol 459.92
    mesitylene 264.21
    ε-caprolactone 992.97
    p-cymene 250.16
    epichlorohydrin 1256.76
    1,1,1-trichloroethane 1031.22
    2-aminoethanol 318.72
    morpholine-4-carbaldehyde 828.2
    sulfolane 713.62
    2,2,4-trimethylpentane 69.23
    2-methyltetrahydrofuran 1625.94
    n-hexyl acetate 648.12
    isooctane 73.08
    2-(2-butoxyethoxy)ethanol 722.6
    sec-butyl acetate 335.42
    tert-butyl acetate 495.34
    decalin 113.95
    glycerin 248.77
    diglyme 1126.94
    acrylic acid 295.91
    isopropyl myristate 240.92
    n-butyric acid 1034.58
    acetyl acetate 371.63
    di(2-ethylhexyl) phthalate 241.26
    ethyl propionate 339.89
    nitromethane 687.1
    1,2-diethoxyethane 848.33
    benzonitrile 727.98
    trioctyl phosphate 169.78
    1-bromopropane 862.33
    gamma-valerolactone 1385.78
    n-decanol 233.16
    triethyl phosphate 181.92
    4-methyl-2-pentanol 441.03
    propionitrile 731.64
    vinylene carbonate 606.28
    1,1,2-trichlorotrifluoroethane 645.11
    DMS 306.91
    cumene 221.76
    2-octanol 291.8
    2-hexanone 544.62
    octyl acetate 297.93
    limonene 373.37
    1,2-dimethoxyethane 985.48
    ethyl orthosilicate 193.53
    tributyl phosphate 205.8
    diacetone alcohol 516.59
    N,N-dimethylaniline 307.64
    acrylonitrile 611.07
    aniline 765.07
    1,3-propanediol 628.02
    bromobenzene 810.01
    dibromomethane 1454.81
    1,1,2,2-tetrachloroethane 1410.77
    2-methyl-cyclohexyl acetate 391.1
    tetrabutyl urea 244.69
    diisobutyl methanol 297.92
    2-phenylethanol 586.43
    styrene 428.87
    dioctyl adipate 322.6
    dimethyl sulfate 164.76
    ethyl butyrate 477.68
    methyl lactate 201.87
    butyl lactate 372.65
    diethyl carbonate 295.6
    propanediol butyl ether 576.05
    triethyl orthoformate 352.48
    p-tert-butyltoluene 239.39
    methyl 4-tert-butylbenzoate 364.03
    morpholine 2290.74
    tert-butylamine 998.33
    n-dodecanol 173.93
    dimethoxymethane 616.84
    ethylene carbonate 557.41
    cyrene 369.01
    2-ethoxyethyl acetate 519.75
    2-ethylhexyl acetate 555.73
    1,2,4-trichlorobenzene 617.41
    4-methylpyridine 1396.52
    dibutyl ether 484.75
    2,6-dimethyl-4-heptanol 297.92
    DEF 583.53
    dimethyl isosorbide 719.72
    tetrachloroethylene 868.0
    eugenol 363.18
    triacetin 402.18
    span 80 496.91
    1,4-butanediol 218.7
    1,1-dichloroethane 1258.3
    2-methyl-1-pentanol 659.45
    methyl formate 303.17
    2-methyl-1-butanol 937.98
    n-decane 64.2
    butyronitrile 1119.56
    3,7-dimethyl-1-octanol 388.2
    1-chlorooctane 248.17
    1-chlorotetradecane 91.84
    n-nonane 63.61
    undecane 44.52
    tert-butylcyclohexane 103.95
    cyclooctane 106.24
    cyclopentanol 936.99
    tetrahydropyran 2446.1
    tert-amyl methyl ether 492.85
    2,5,8-trioxanonane 691.25
    1-hexene 550.45
    2-isopropoxyethanol 381.78
    2,2,2-trifluoroethanol 144.14
    methyl butyrate 485.97

    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
Calamus (Italy) root 8015-79-0 Acorus calamus L., fam. Araceae 1.02%
Calamus (Mongolia) root 8015-79-0 Acorus calamus L., fam. Araceae 12.1%
Calamus (Germany) 1a root 8015-79-0 Acorus calamus L., fam. Araceae 4.0%
Calamus (Germany) 1b root 8015-79-0 Acorus calamus L., fam. Araceae 5.5%
Calamus (China) 1c root 8015-79-0 Acorus calamus L., fam. Araceae 0.91%
Calamus (Canada) root 8015-79-0 Acorus calamus L., fam. Araceae 18.83%
Calamus (Japan) 2 root 8015-79-0 Acorus calamus L., fam. Araceae 3.0%
Calamus (Japan) 1a root chemotype 1 8015-79-0 Acorus calamus L., fam. Araceae 3.7%
Calamus (Japan) 1b root chemotype 2 8015-79-0 Acorus calamus L., fam. Araceae 19.15%
Calamus (Japan) 1c root chemotype 3 8015-79-0 Acorus calamus L., fam. Araceae 28.85%
Calamus (Turkey) Acorus calamus L., fam. Araceae 17.3%