Calarene

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  • Identifiers

    CAS number
    17334-55-3

    Molecular formula
    C15H24

    SMILES
    CC1CCC=C2C1(C3C(C3(C)C)CC2)C

    Retention indicies (RI)

    • DB5: 1429.33

  • Odor profile

    Woody 88.21%
    Sweet 51.98%
    Dry 49.24%
    Amber 47.02%
    Spicy 41.13%
    Cedar 40.88%
    Sandalwood 39.83%
    Balsamic 36.69%
    Fresh 33.68%
    Vetiver 32.87%

    Scent© AI

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    10.31 (weak base)

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    272°C

    Flash point est.
    96.33 ˚C

  • Synonyms

    • CALARENE
    • 17334-55-3
    • 1(10)-Aristolene
    • 1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
    • EINECS 241-359-5
    • .delta.1(10)-Aristolene
    • .delta.-Aristol-1(10)-ene
    • 1(10)-Aristolene, (+)-
    • (+)-.delta.1(10)-Aristolene
    • (1aR,7R,7aR,7bS)-1,1,7,7a-Tetramethyl-1a,2,3,5,6,7,7a,7b-octahydro-1H-cyclopropa[a]naphthalene
    • 1H-Cyclopropa[a]naphthalene, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, [1aR-(1a.alpha.,7.alpha.,7a.alpha.,7b.alpha.)]-
    • 1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa(a)naphthalene
    • (1aR,7R,7aR,7bS)-1,1,7,7a-Tetramethyl-1a,2,3,5,6,7,7a,7b-octahydro-1H-cyclopropa(a)naphthalene
    • Aristol-1(10)-ene
    • delta1(10)-Aristolene
    • delta-Aristol-1(10)-ene
    • (+)-delta1(10)-Aristolene
    • DTXSID40938358
    • CHEBI:167398
    • (1AR-(1aalpha,7alpha,7aalpha,7balpha))-1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-1H-cyclopropa(a)naphthalene
    • 1H-Cyclopropa(a)naphthalene, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1aR-(1aalpha,7alpha,7aalpha,7balpha))-
    • NS00051198
    • G89120

  • Applications

    Calarene (CAS 17334-55-3) is a naturally occurring sesquiterpene hydrocarbon present in various essential oils, used mainly as a fragrance ingredient imparting warm woody–resinous nuances and acting as a modifier/fixative in fine perfumes, soaps, detergents, candles, and air-care products; in flavors it contributes herbal–woody accents when delivered via essential-oil-derived natural flavorings (use subject to local regulations and safety standards); in analysis and research it serves as a GC–MS reference/standard (retention indices), a chemical marker for botanical authentication, quality control of essential oils, and studies of terpene atmospheric chemistry (oxidation/ozonolysis kinetics); in synthesis, its sesquiterpene scaffold is a convenient starting point for functionalization to produce fragrance/flavor derivatives and useful intermediates; additionally, its hydrophobicity and volatility make it a practical probe in sorption/partition experiments, electronic-nose calibration, and modeling of biogenic VOC emissions.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 80.76
    methanol 45.41
    isopropanol 89.75
    water 0.21
    ethyl acetate 184.98
    n-propanol 102.43
    acetone 207.7
    n-butanol 112.09
    acetonitrile 114.82
    DMF 187.58
    toluene 327.87
    isobutanol 89.75
    1,4-dioxane 391.17
    methyl acetate 151.92
    THF 751.69
    2-butanone 205.71
    n-pentanol 66.87
    sec-butanol 80.33
    n-hexane 52.07
    ethylene glycol 12.73
    NMP 208.0
    cyclohexane 121.0
    DMSO 92.04
    n-butyl acetate 249.83
    n-octanol 95.93
    chloroform 387.15
    n-propyl acetate 127.27
    acetic acid 47.74
    dichloromethane 326.47
    cyclohexanone 369.94
    propylene glycol 21.31
    isopropyl acetate 176.74
    DMAc 167.69
    2-ethoxyethanol 80.57
    isopentanol 100.42
    n-heptane 85.32
    ethyl formate 88.35
    1,2-dichloroethane 222.26
    n-hexanol 166.14
    2-methoxyethanol 119.75
    isobutyl acetate 135.41
    tetrachloromethane 115.92
    n-pentyl acetate 161.12
    transcutol 207.4
    n-heptanol 104.28
    ethylbenzene 150.66
    MIBK 183.23
    2-propoxyethanol 207.62
    tert-butanol 111.62
    MTBE 203.58
    2-butoxyethanol 136.77
    propionic acid 61.37
    o-xylene 190.59
    formic acid 9.43
    diethyl ether 228.66
    m-xylene 246.66
    p-xylene 189.37
    chlorobenzene 231.33
    dimethyl carbonate 85.81
    n-octane 36.0
    formamide 20.53
    cyclopentanone 451.66
    2-pentanone 212.57
    anisole 195.36
    cyclopentyl methyl ether 349.57
    gamma-butyrolactone 346.44
    1-methoxy-2-propanol 119.05
    pyridine 321.11
    3-pentanone 182.63
    furfural 215.02
    n-dodecane 26.29
    diethylene glycol 92.92
    diisopropyl ether 124.47
    tert-amyl alcohol 90.39
    acetylacetone 233.93
    n-hexadecane 31.37
    acetophenone 162.14
    methyl propionate 155.31
    isopentyl acetate 263.31
    trichloroethylene 342.4
    n-nonanol 93.96
    cyclohexanol 139.81
    benzyl alcohol 108.76
    2-ethylhexanol 132.04
    isooctanol 91.77
    dipropyl ether 228.09
    1,2-dichlorobenzene 209.34
    ethyl lactate 58.85
    propylene carbonate 175.81
    n-methylformamide 68.81
    2-pentanol 87.35
    n-pentane 62.64
    1-propoxy-2-propanol 173.66
    1-methoxy-2-propyl acetate 244.67
    2-(2-methoxypropoxy) propanol 122.29
    mesitylene 175.32
    ε-caprolactone 264.13
    p-cymene 148.1
    epichlorohydrin 342.51
    1,1,1-trichloroethane 259.51
    2-aminoethanol 30.51
    morpholine-4-carbaldehyde 237.85
    sulfolane 268.58
    2,2,4-trimethylpentane 32.59
    2-methyltetrahydrofuran 413.01
    n-hexyl acetate 206.27
    isooctane 39.6
    2-(2-butoxyethoxy)ethanol 147.1
    sec-butyl acetate 118.22
    tert-butyl acetate 198.86
    decalin 61.54
    glycerin 27.13
    diglyme 274.13
    acrylic acid 48.2
    isopropyl myristate 112.71
    n-butyric acid 113.74
    acetyl acetate 139.24
    di(2-ethylhexyl) phthalate 88.05
    ethyl propionate 133.42
    nitromethane 94.73
    1,2-diethoxyethane 178.56
    benzonitrile 171.25
    trioctyl phosphate 73.29
    1-bromopropane 208.07
    gamma-valerolactone 357.9
    n-decanol 72.46
    triethyl phosphate 95.56
    4-methyl-2-pentanol 75.64
    propionitrile 146.82
    vinylene carbonate 155.53
    1,1,2-trichlorotrifluoroethane 132.1
    DMS 161.64
    cumene 113.1
    2-octanol 76.8
    2-hexanone 145.78
    octyl acetate 121.38
    limonene 178.4
    1,2-dimethoxyethane 208.73
    ethyl orthosilicate 96.31
    tributyl phosphate 78.29
    diacetone alcohol 142.96
    N,N-dimethylaniline 140.01
    acrylonitrile 132.58
    aniline 166.08
    1,3-propanediol 58.66
    bromobenzene 291.96
    dibromomethane 259.05
    1,1,2,2-tetrachloroethane 246.2
    2-methyl-cyclohexyl acetate 174.15
    tetrabutyl urea 99.44
    diisobutyl methanol 100.43
    2-phenylethanol 178.98
    styrene 160.31
    dioctyl adipate 117.76
    dimethyl sulfate 98.55
    ethyl butyrate 188.55
    methyl lactate 58.46
    butyl lactate 100.11
    diethyl carbonate 121.59
    propanediol butyl ether 89.87
    triethyl orthoformate 144.37
    p-tert-butyltoluene 153.45
    methyl 4-tert-butylbenzoate 175.16
    morpholine 333.13
    tert-butylamine 97.49
    n-dodecanol 59.23
    dimethoxymethane 230.49
    ethylene carbonate 149.75
    cyrene 117.35
    2-ethoxyethyl acetate 183.41
    2-ethylhexyl acetate 223.55
    1,2,4-trichlorobenzene 215.66
    4-methylpyridine 320.9
    dibutyl ether 144.64
    2,6-dimethyl-4-heptanol 100.43
    DEF 178.91
    dimethyl isosorbide 257.04
    tetrachloroethylene 184.95
    eugenol 130.0
    triacetin 157.74
    span 80 113.35
    1,4-butanediol 27.1
    1,1-dichloroethane 222.9
    2-methyl-1-pentanol 68.71
    methyl formate 62.3
    2-methyl-1-butanol 89.63
    n-decane 44.75
    butyronitrile 162.61
    3,7-dimethyl-1-octanol 100.87
    1-chlorooctane 108.19
    1-chlorotetradecane 51.68
    n-nonane 43.29
    undecane 33.68
    tert-butylcyclohexane 56.22
    cyclooctane 67.43
    cyclopentanol 149.39
    tetrahydropyran 427.83
    tert-amyl methyl ether 145.07
    2,5,8-trioxanonane 185.77
    1-hexene 106.16
    2-isopropoxyethanol 81.98
    2,2,2-trifluoroethanol 28.27
    methyl butyrate 147.78

    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
Cedrela odorata Cedrela odorata L., fam. Meliaceae 3.4%
Plectranthus barbatus (Brazil) 1 Plectranthus barbatus Andr. (Coleus barbatus), fam. Lamiaceae (Labiatae) 1.75%
Cymbopogon distans 4 (Himalaya) Cymbopogon distans (Steud.) Wats. (Chemotype 4), fam. Poaceae (Gramineae) 1.8%
Gurjun balsam Dipterocarpus turbinatus Gaertn F., fam. Dipterocarpaceae 15.0%
Ginger (Japan) 1 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.05%
Salvia triloba 2 (Greece) Salvia triloba L. (S. fruticosa Mill.), fam. Lamiaceae (Labiatae) 0.14%
Litsea zeylanica Litsea zeylanica Nees, fam. Lauraceae 0.79%
Juniper leaf (France) 8012-91-7 Juniperus communis L., fam. Cupressaceae 0.01%
Parsley leaf (Germany), 1a (curly leaf) 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (P. sativum Hoffm.), fam. Apiaceae 0.01%
Psiadia viscosa Psiadia viscosa (Lam.) A.J. Scott, fam. Asteraceae (Compositae) 7.45%
Hyptis suaveolens (Vietnam) Hyptis suaveolens (L.) Poit., fam. Lamiaceae (Labiatae) 0.2%
Aristolochia impudica leaf Aristolochia impudica J. Ortega, fam. Aristolochiaceae 0.25%
Calamus (China) 1a leaf 8015-79-0 Acorus calamus L., fam. Araceae 0.96%
Calamus (China) 1b rhizome 8015-79-0 Acorus calamus L., fam. Araceae 0.12%
Aristolochia brevipes Aristolochia brevipes Benth., fam. Aristolochiaceae 0.1%
Fenugreek 1a headspace 84625-40-1 Trigonella foenum-graecum L., fam. Leguminosae 2.5%
Fenugreek 1b steamdistillate 84625-40-1 Trigonella foenum-graecum L., fam. Leguminosae 2.5%
Origanum husnuca-baserii (Turkey) Origanum husnucan-baserii H. Duman, Z. Aytac et A. Duran, fam. Lamiaceae 0.26%
Eucalyptus globulus (Rwanda) 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.06%
Cinnamomum aureofulvum bark Cinnamomum aureofulvum Gamb., fam. Lauraceae 0.2%
Plectranthus glandulosus (Cameroon) 2 Plectranthus glandulosus Hook f., fam. Lamiaceae (Labiatae) 0.1%
Pinus canariensis (Greece) Pinus canariensis Sweet ex Sprengel, fam. Pinaceae 0.2%
Pinus brutia (Greece) Pinus brutia Tenore, fam. Pinaceae 0.2%
Pinus halepensis (Greece) Pinus halepensis Miller, fam. Pinaceae 0.3%
Carrot umbel (Poland) 8015-88-1 Daucus carota L. ssp. carota, fam. Apiaceae (Umbelliferae) 0.06%
Satureja cuneifolia (Croatia) Satureja cuneifolia Ten. (S. pisidica Wettst.), fam. Lamiaceae (Labiatae) 0.5%
Pinus pinaster (Greece) needle 8000-26-8 Pinus pinaster Ait., fam. Pinaceae 0.4%