Callitrin

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  • Identifiers

    CAS number
    66964-63-4

    Molecular formula
    C15H22O2

    SMILES
    C[C@@H]1[C@H]2C[C@@H]([C@@](C[C@H]2OC1=O)(C)C=C)C(=C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 59.09%
    Sweet 53.34%
    Spicy 52.81%
    Mint 42.32%
    Herbal 41.8%
    Citrus 39.78%
    Green 38.61%
    Fresh 38.27%
    Fruity 33.38%
    Tobacco 29.25%

     

    Flavor
    Minty 47.79%
    Herbal 41.55%
    Fresh 37.33%
    Spice 31.72%
    Bitter 30.08%
    Mint 28.24%
    Spearmint 25.3%
    Woody 25.23%
    Herb 24.4%
    Peppermint 21.8%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    8.45 (weak base)

    Molecular weight
    234.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    342°C

    Flash point

    • 136.67 ˚C est.

  • Synonyms

    • Callitrin
    • (3R,3aR,5R,6R,7aR)-3,6-Dimethyl-5-(prop-1-en-2-yl)-6-vinylhexahydrobenzofuran-2(3H)-one
    • 2(3H)-Benzofuranone, 6-ethenylhexahydro-3,6-dimethyl-5-(1-methylethenyl)-, (3R,3aR,5R,6R,7aR)-
    • 2(3H)-Benzofuranone, 6-ethenylhexahydro-3,6-dimethyl-5-(1-methylethenyl)-, [3R-(3.alpha.,3a.alpha.,5.alpha.,6.beta.,7a.alpha.)]-
    • RefChem:122981
    • (3R,3aR,5R,6R,7aR)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
    • 2(3H)-Benzofuranone, 6-ethenylhexahydro-3,6-dimethyl-5-(1-methylethenyl)-, (3R-(3alpha,3aalpha,5alpha,6beta,7aalpha))-
    • 66964-63-4
    • HHMGIPSZHRMYCD-HVNMYJMUSA-N
    • 66964-63-4

  • Applications

    Callitrin (CAS 66964-63-4) is primarily used as an odorant/fragrance ingredient in perfumery and cosmetics, and may be employed as a fragrance additive in personal care formulations. It can also appear in household cleaning products where it contributes scent. In industrial contexts, Callitrin may serve as an intermediate in chemical synthesis or as a fragrance-related additive in coatings and inks. Its specific use and permissible concentrations depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 635.99
    methanol 872.73
    isopropanol 766.44
    water 2.7
    ethyl acetate 692.05
    n-propanol 646.5
    acetone 707.53
    n-butanol 585.21
    acetonitrile 697.05
    DMF 1011.1
    toluene 830.44
    isobutanol 531.15
    1,4-dioxane 1432.45
    methyl acetate 622.92
    THF 1823.49
    2-butanone 705.13
    n-pentanol 285.01
    sec-butanol 549.53
    n-hexane 19.55
    ethylene glycol 113.39
    NMP 681.07
    cyclohexane 75.21
    DMSO 497.26
    n-butyl acetate 439.77
    n-octanol 160.42
    chloroform 2313.35
    n-propyl acetate 329.85
    acetic acid 425.19
    dichloromethane 1687.68
    cyclohexanone 939.19
    propylene glycol 204.39
    isopropyl acetate 511.98
    DMAc 662.84
    2-ethoxyethanol 402.85
    isopentanol 544.4
    n-heptane 14.5
    ethyl formate 425.61
    1,2-dichloroethane 879.09
    n-hexanol 430.25
    2-methoxyethanol 796.55
    isobutyl acetate 248.0
    tetrachloromethane 299.1
    n-pentyl acetate 282.37
    transcutol 2112.62
    n-heptanol 179.55
    ethylbenzene 268.12
    MIBK 417.06
    2-propoxyethanol 680.03
    tert-butanol 707.21
    MTBE 579.45
    2-butoxyethanol 341.59
    propionic acid 357.89
    o-xylene 357.06
    formic acid 215.24
    diethyl ether 574.17
    m-xylene 507.36
    p-xylene 346.64
    chlorobenzene 756.81
    dimethyl carbonate 313.21
    n-octane 7.3
    formamide 360.41
    cyclopentanone 1014.84
    2-pentanone 576.38
    anisole 515.21
    cyclopentyl methyl ether 698.87
    gamma-butyrolactone 1024.37
    1-methoxy-2-propanol 722.56
    pyridine 1134.93
    3-pentanone 409.29
    furfural 882.4
    n-dodecane 7.85
    diethylene glycol 502.25
    diisopropyl ether 189.43
    tert-amyl alcohol 479.51
    acetylacetone 630.26
    n-hexadecane 9.49
    acetophenone 417.16
    methyl propionate 491.19
    isopentyl acetate 438.91
    trichloroethylene 1740.78
    n-nonanol 141.99
    cyclohexanol 569.98
    benzyl alcohol 386.02
    2-ethylhexanol 197.01
    isooctanol 153.28
    dipropyl ether 184.23
    1,2-dichlorobenzene 599.81
    ethyl lactate 175.23
    propylene carbonate 611.91
    n-methylformamide 548.03
    2-pentanol 418.93
    n-pentane 32.86
    1-propoxy-2-propanol 439.94
    1-methoxy-2-propyl acetate 517.18
    2-(2-methoxypropoxy) propanol 358.61
    mesitylene 264.86
    ε-caprolactone 768.68
    p-cymene 134.23
    epichlorohydrin 1289.34
    1,1,1-trichloroethane 860.85
    2-aminoethanol 278.76
    morpholine-4-carbaldehyde 944.47
    sulfolane 697.28
    2,2,4-trimethylpentane 26.34
    2-methyltetrahydrofuran 1114.51
    n-hexyl acetate 398.65
    isooctane 25.52
    2-(2-butoxyethoxy)ethanol 521.26
    sec-butyl acetate 286.39
    tert-butyl acetate 464.96
    decalin 38.46
    glycerin 269.6
    diglyme 880.56
    acrylic acid 305.77
    isopropyl myristate 135.55
    n-butyric acid 550.51
    acetyl acetate 437.5
    di(2-ethylhexyl) phthalate 162.77
    ethyl propionate 301.27
    nitromethane 736.33
    1,2-diethoxyethane 548.42
    benzonitrile 648.95
    trioctyl phosphate 102.68
    1-bromopropane 518.29
    gamma-valerolactone 1091.6
    n-decanol 99.19
    triethyl phosphate 126.94
    4-methyl-2-pentanol 272.6
    propionitrile 573.35
    vinylene carbonate 633.09
    1,1,2-trichlorotrifluoroethane 590.02
    DMS 361.09
    cumene 170.51
    2-octanol 124.89
    2-hexanone 327.86
    octyl acetate 166.62
    limonene 157.41
    1,2-dimethoxyethane 647.41
    ethyl orthosilicate 125.32
    tributyl phosphate 134.57
    diacetone alcohol 448.35
    N,N-dimethylaniline 294.72
    acrylonitrile 666.69
    aniline 763.97
    1,3-propanediol 437.43
    bromobenzene 793.26
    dibromomethane 1045.28
    1,1,2,2-tetrachloroethane 1319.09
    2-methyl-cyclohexyl acetate 233.22
    tetrabutyl urea 159.27
    diisobutyl methanol 124.1
    2-phenylethanol 435.29
    styrene 331.97
    dioctyl adipate 187.87
    dimethyl sulfate 352.92
    ethyl butyrate 256.17
    methyl lactate 286.25
    butyl lactate 238.27
    diethyl carbonate 193.08
    propanediol butyl ether 375.03
    triethyl orthoformate 189.71
    p-tert-butyltoluene 126.43
    methyl 4-tert-butylbenzoate 306.48
    morpholine 1454.14
    tert-butylamine 445.39
    n-dodecanol 72.3
    dimethoxymethane 764.53
    ethylene carbonate 555.13
    cyrene 307.02
    2-ethoxyethyl acetate 433.24
    2-ethylhexyl acetate 334.12
    1,2,4-trichlorobenzene 681.31
    4-methylpyridine 1184.96
    dibutyl ether 170.16
    2,6-dimethyl-4-heptanol 124.1
    DEF 532.61
    dimethyl isosorbide 580.66
    tetrachloroethylene 801.05
    eugenol 316.67
    triacetin 345.18
    span 80 278.04
    1,4-butanediol 154.58
    1,1-dichloroethane 1051.43
    2-methyl-1-pentanol 298.36
    methyl formate 451.82
    2-methyl-1-butanol 461.33
    n-decane 13.7
    butyronitrile 618.3
    3,7-dimethyl-1-octanol 195.89
    1-chlorooctane 93.26
    1-chlorotetradecane 33.84
    n-nonane 11.62
    undecane 9.97
    tert-butylcyclohexane 32.02
    cyclooctane 23.39
    cyclopentanol 568.34
    tetrahydropyran 1263.62
    tert-amyl methyl ether 339.94
    2,5,8-trioxanonane 542.2
    1-hexene 111.28
    2-isopropoxyethanol 307.3
    2,2,2-trifluoroethanol 212.1
    methyl butyrate 354.36

    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