alpha-Calacorene

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  • Identifiers

    CAS number
    21391-99-1

    Molecular formula
    C15H20

    SMILES
    CC1=CC[C@H](C2=C1C=CC(=C2)C)C(C)C

    Retention indicies (RI)

    • DB5: 1542.14
    • Carbowax: 1920.14

  • Odor profile

    Woody 68.69%
    Spicy 57.55%
    Herbal 50.56%
    Leathery 35.1%
    Dry 35.07%
    Vetiver 30.24%
    Earthy 29.81%
    Phenolic 29.0%
    Animal 28.94%
    Citrus 28.93%

    Scent© AI

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    9.4 (weak base)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    288°C

    Flash point est.
    112.27 ˚C

  • Synonyms

    • alpha-Calacorene
    • 21391-99-1
    • (1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene
    • (S)-1-Isopropyl-4,7-dimethyl-1,2-dihydronaphthalene
    • (+)-alpha-Calacorene
    • alpha-Calacorene, (+)-
    • (1S)-4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthalene
    • ZCA74223SV
    • DTXSID201020798
    • HY-N12982
    • CS-1099815
    • G89267
    • (1S)-1,2-Dihydro-4,7-dimethyl-1-(1-methylethyl)naphthalene
    • 1,2-Dihydro-4,7-dimethyl-1-(1-methylethyl)naphthalene, (1S)-
    • Naphthalene, 1,2-dihydro-4,7-dimethyl-1-(1-methylethyl)-, (1S)-

  • Applications

    alpha-Calacorene (CAS 21391-99-1) is a natural sesquiterpene hydrocarbon found in various essential oils, used primarily in fragrance compounding to impart woody, resinous, warm-smoky and slightly spicy nuances to fine fragrances, personal care, and home care (typically at very low levels or as a modifier/blender), and employed in laboratories as an analytical reference for GC–MS/GC–FID profiling of essential oils, as a chemical marker for botanical authentication and quality control, in studies of biotransformation and sesquiterpene biosynthesis, in screening the potential bioactivities of alpha-calacorene–containing plant oils, in olfactory research and training, and in atmospheric chemistry as a representative BVOC to probe secondary oxidant/aerosol formation and to optimize extraction and storage protocols that minimize oxidation or odor drift.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 65.77
    methanol 24.73
    isopropanol 66.62
    water 0.01
    ethyl acetate 269.92
    n-propanol 86.64
    acetone 271.47
    n-butanol 108.53
    acetonitrile 94.25
    DMF 245.4
    toluene 571.85
    isobutanol 70.51
    1,4-dioxane 697.2
    methyl acetate 208.81
    THF 1193.76
    2-butanone 333.41
    n-pentanol 91.04
    sec-butanol 80.41
    n-hexane 155.8
    ethylene glycol 4.45
    NMP 304.41
    cyclohexane 254.05
    DMSO 119.11
    n-butyl acetate 602.04
    n-octanol 139.02
    chloroform 719.61
    n-propyl acetate 201.52
    acetic acid 39.95
    dichloromethane 778.7
    cyclohexanone 607.4
    propylene glycol 12.44
    isopropyl acetate 196.55
    DMAc 255.61
    2-ethoxyethanol 74.69
    isopentanol 105.33
    n-heptane 254.82
    ethyl formate 118.28
    1,2-dichloroethane 489.47
    n-hexanol 268.61
    2-methoxyethanol 84.48
    isobutyl acetate 194.35
    tetrachloromethane 145.7
    n-pentyl acetate 262.36
    transcutol 377.14
    n-heptanol 128.57
    ethylbenzene 272.13
    MIBK 205.33
    2-propoxyethanol 210.92
    tert-butanol 105.03
    MTBE 271.29
    2-butoxyethanol 124.13
    propionic acid 50.08
    o-xylene 260.41
    formic acid 3.28
    diethyl ether 392.76
    m-xylene 320.37
    p-xylene 330.98
    chlorobenzene 395.93
    dimethyl carbonate 80.35
    n-octane 82.39
    formamide 10.24
    cyclopentanone 645.97
    2-pentanone 317.97
    anisole 314.17
    cyclopentyl methyl ether 528.51
    gamma-butyrolactone 416.64
    1-methoxy-2-propanol 94.2
    pyridine 629.39
    3-pentanone 281.62
    furfural 264.67
    n-dodecane 56.07
    diethylene glycol 60.71
    diisopropyl ether 146.76
    tert-amyl alcohol 103.08
    acetylacetone 276.93
    n-hexadecane 66.81
    acetophenone 257.26
    methyl propionate 186.94
    isopentyl acetate 467.46
    trichloroethylene 796.97
    n-nonanol 138.71
    cyclohexanol 170.74
    benzyl alcohol 147.56
    2-ethylhexanol 258.0
    isooctanol 111.45
    dipropyl ether 534.44
    1,2-dichlorobenzene 304.15
    ethyl lactate 56.03
    propylene carbonate 235.97
    n-methylformamide 56.88
    2-pentanol 87.86
    n-pentane 108.11
    1-propoxy-2-propanol 206.03
    1-methoxy-2-propyl acetate 329.81
    2-(2-methoxypropoxy) propanol 170.92
    mesitylene 199.04
    ε-caprolactone 402.42
    p-cymene 256.63
    epichlorohydrin 583.67
    1,1,1-trichloroethane 452.17
    2-aminoethanol 13.96
    morpholine-4-carbaldehyde 314.14
    sulfolane 323.04
    2,2,4-trimethylpentane 48.08
    2-methyltetrahydrofuran 793.31
    n-hexyl acetate 349.12
    isooctane 45.79
    2-(2-butoxyethoxy)ethanol 196.88
    sec-butyl acetate 172.82
    tert-butyl acetate 230.03
    decalin 116.55
    glycerin 13.57
    diglyme 381.27
    acrylic acid 34.61
    isopropyl myristate 185.15
    n-butyric acid 111.38
    acetyl acetate 157.36
    di(2-ethylhexyl) phthalate 135.91
    ethyl propionate 178.8
    nitromethane 88.85
    1,2-diethoxyethane 431.56
    benzonitrile 233.23
    trioctyl phosphate 101.79
    1-bromopropane 467.8
    gamma-valerolactone 481.83
    n-decanol 114.42
    triethyl phosphate 127.2
    4-methyl-2-pentanol 70.91
    propionitrile 130.33
    vinylene carbonate 184.53
    1,1,2-trichlorotrifluoroethane 131.71
    DMS 215.84
    cumene 184.48
    2-octanol 102.65
    2-hexanone 257.68
    octyl acetate 211.03
    limonene 342.64
    1,2-dimethoxyethane 305.38
    ethyl orthosilicate 138.33
    tributyl phosphate 119.66
    diacetone alcohol 150.84
    N,N-dimethylaniline 227.69
    acrylonitrile 111.91
    aniline 222.01
    1,3-propanediol 33.77
    bromobenzene 528.06
    dibromomethane 615.89
    1,1,2,2-tetrachloroethane 522.57
    2-methyl-cyclohexyl acetate 279.26
    tetrabutyl urea 171.13
    diisobutyl methanol 145.62
    2-phenylethanol 249.32
    styrene 308.83
    dioctyl adipate 212.15
    dimethyl sulfate 92.06
    ethyl butyrate 357.02
    methyl lactate 42.59
    butyl lactate 116.44
    diethyl carbonate 184.86
    propanediol butyl ether 86.77
    triethyl orthoformate 221.99
    p-tert-butyltoluene 241.22
    methyl 4-tert-butylbenzoate 219.64
    morpholine 597.33
    tert-butylamine 92.87
    n-dodecanol 98.41
    dimethoxymethane 250.15
    ethylene carbonate 163.21
    cyrene 148.42
    2-ethoxyethyl acetate 300.18
    2-ethylhexyl acetate 452.04
    1,2,4-trichlorobenzene 330.64
    4-methylpyridine 602.04
    dibutyl ether 346.09
    2,6-dimethyl-4-heptanol 145.62
    DEF 281.44
    dimethyl isosorbide 372.21
    tetrachloroethylene 310.59
    eugenol 162.3
    triacetin 214.23
    span 80 168.98
    1,4-butanediol 17.18
    1,1-dichloroethane 402.63
    2-methyl-1-pentanol 109.21
    methyl formate 56.25
    2-methyl-1-butanol 100.3
    n-decane 92.84
    butyronitrile 182.56
    3,7-dimethyl-1-octanol 150.39
    1-chlorooctane 224.26
    1-chlorotetradecane 103.53
    n-nonane 97.74
    undecane 70.79
    tert-butylcyclohexane 102.85
    cyclooctane 117.15
    cyclopentanol 152.06
    tetrahydropyran 914.8
    tert-amyl methyl ether 209.8
    2,5,8-trioxanonane 274.41
    1-hexene 316.6
    2-isopropoxyethanol 84.93
    2,2,2-trifluoroethanol 11.64
    methyl butyrate 220.96

    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
Ayou Aydendron barbeyana Mez. (Nectandra globosa Mez.), fam. Lauraceae 2.0%
Calamus (Italy) root 8015-79-0 Acorus calamus L., fam. Araceae 3.55%
Cedrela odorata Cedrela odorata L., fam. Meliaceae 0.12%
Lavender (France) 2a 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.12%
Muhuhu Brachylaena hutchinsii Hutch. (Synchodendron hutchii Hutch.), Asteraceae 5.0%
Pteronia incana 2 Pteronia incana, fam. Asteraceae (Compositae) 0.7%
Scullcap Scutellaria lateriflora L., fam. Lamiaceae (Labiatae) 1.2%
Cascarilla 2 8007-06-5 Croton eluteria Bennett, fam. Euphorbiaceae 0.96%
Schinus latifolius Schinus latifolius Engl., fam. Anarcadiaceae 0.01%
Lepechinia urbanii Lepechinia urbanii (Briq.) Epling, fam. Lamiaceae (Labiatae) 0.32%
Thyme red (Spain) 3 8007-46-3 Thymus zygis L., fam. Lamiaceae (Labiatae) 0.01%
Clove leaf (Indonesia) 1 8000-34-8 Eugenia caryophyllus (Spreng.) Bullock & Harrison, fam. Myrtaceae 0.01%
Rhus coriaria Rhus coriaria L., fam. Anarcadiaceae 0.1%
Blumea brevipes Blumea brevipes (Oliv. & Hiern) Willd., fam. Asteraceae (Compositae) 0.05%
Daniellia oliveri Daniellia oliveri (Rolfe) Hutch & Dalz., fam. Caesalpiniaceae 0.9%
Phoebe 1 Phoebe porosa Mez. (syn. Oreodaphne porosa Nees et Mart.), fam. Lauraceae 1.7%
Phoebe 2 Phoebe porsa Mez. (syn. Oreodaphne prosa Nees & Mart.), fam. Lauraceae 1.4%
Camphor (Cote d'Ivoire), 1c bark 8008-51-3 Cinnamomum camphora (L.) Nees et Ebermaier, fam. Lauraceae 0.15%
Myrica cerifera leaf (Cuba) Myrica cerifera L., fam. Myricaceae 0.38%
Eugenia banderensis leaf (Cuba) Eugenia banderensis Urb., fam. Myrtaceae 1.87%
Vassoura (Brazil) 3 Baccharis dracunculifolia DC., fam. Asteraceae (Compositae) 0.3%
Alpinia speciosa stem (Egypt) Alpinia speciosa (J.C. Wendl.) K.Schum., fam. Zingiberaceae 0.1%
Cangerana (Brazil) Cabralea cangerana Sald. (C. glaberrima A. Juss.), fam. Meliaceae 2.9%
Pimento (Allspice) (Cuba) 2 (leaf) 8006-77-7 Pimenta dioica (L.) Merr. (P. officinalis Lindl.), fam. Myrtaceae 0.3%
Hyptis suaveolens (Vietnam) Hyptis suaveolens (L.) Poit., fam. Lamiaceae (Labiatae) 0.01%
Lavandula pinnata Lavandula pinnata L. fil va. pinnata, fam Lamiaceae (Labiatae) 0.5%
Sideritis condensata Sideritis condensata Boiss. et Heldr., fam. Lamiaceae (Labiatae) 0.1%
Citronella java (Cuba) 8000-29-1 Cymbopogon winterianus Jowitt., fam. Poaceae (Graminae) 0.02%
Calamus (China) 1c root 8015-79-0 Acorus calamus L., fam. Araceae 0.68%
Calamus (China) 1a leaf 8015-79-0 Acorus calamus L., fam. Araceae 0.3%
Calamus (China) 1b rhizome 8015-79-0 Acorus calamus L., fam. Araceae 1.3%
Sugandha kokila fruit Cinnamomum glaucescens (Nees) Drury (C. cecidodaphne Meissn.)fam.Lauraceae 0.1%
Pennyroyal (Cuba) 8013-99-8 Mentha pulegium L., fam. Lamiaceae (Labiatae) 0.09%
Flourensia oolepsis Flourensia oolepsis S.L. Blake, fam. Asteraceae (Compositae) 0.01%
Tagetes lucida Tagetes lucida Cav. ssp. lucida, fam. Asteraceae (Compositae) 0.01%
Stevia achalensis Stevia achalensis Hieronymus, fam. Asteraceae (Compositae) 0.3%
Aristolochia brevipes Aristolochia brevipes Benth., fam. Aristolochiaceae 5.0%
Baccharis salicifolia (Argentina) Baccharis salicifolia Pers., fam Asteraceae (Compositae) 1.1%
Pelargonium sidoides Pelargonium sidoides DC., fam. Geraniaceae 0.4%
Pelargonium reniforme Pelargonium reniforme Curt., fam. Geraniaceae 0.8%
Cabore (Brazil) Micrastur ruficolis, fam. Leguminosae (so-called: officially unknown) 1.0%
Rosemary (Algeria) 1 8000-25-7 Rosmarinus officinalis L., fam. Lamiaceae (Labiatae) 0.2%
Helichrysum stoechas (France) 8023-85-8 Helichrysum stoechas L., fam. Asteraceae (Compositae) 0.05%
Premna serratifolia flower bud Premna serratifolia L. (P.obtusifolia Br.R., P.taitensis Sch.),Verbenaceae 0.01%
Calycolpus australis leaf Calycolpus australis Landrum, fam. Myrtaceae 0.37%
Guava fruit (Reunion island) 91770-12-6 Psidium guajava L., fam. Myrtaceae 0.3%
Fitzroya cupressoides Fitzroya cupressoides (Mol.) Johnston, fam. Cupressaceae 0.6%
Port Orford Cedarwood Chamaecyparis lawsoniana (A. Murray) Parl., fam. Cupressaceae 0.35%
Eugenia ovalifolia leaf Eugenia ovalifolia Camb., fam. Myrtaceae 0.2%
Manuka (New Zealand) 2 Leptospermum scoparium J.R. et G. Forst., fam. Myrtaceae 0.4%