(1alpha,2alpha,5alpha)-6,6-Dimethylbicyclo(3.1.1)heptane-2-carbaldehyde

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    49751-88-4

    Molecular formula
    C10H16O

    SMILES
    CC1([C@H]2CC[C@H]([C@@H]1C2)C=O)C

    Retention indicies (RI)

    • Carbowax: 1557.0

  • Odor profile

    Fragrance
    Green 80.33%
    Herbal 72.95%
    Woody 68.36%
    Fresh 60.07%
    Mint 49.07%
    Spicy 46.57%
    Pine 44.95%
    Camphoreous 44.28%
    Citrus 42.38%
    Aldehydic 42.29%

     

    Flavor
    Sweet 53.67%
    Woody 52.43%
    Herbal 49.92%
    Spicy 44.51%
    Spice 39.89%
    Green 39.37%
    Camphor 37.81%
    Minty 36.81%
    Balsam 35.31%
    Mint 35.09%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.3 (neutral)

    Molecular weight
    152.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    211°C

    Flash point

    • 77.02 ˚C est.

  • Synonyms

    • 49751-88-4
    • (1alpha,2alpha,5alpha)-6,6-Dimethylbicyclo(3.1.1)heptane-2-carbaldehyde
    • EINECS 256-467-8
    • (1S,2R,5S)-6,6-DIMETHYLBICYCLO[3.1.1]HEPTANE-2-CARBALDEHYDE
    • DTXSID20198019
    • (1alpha,2alpha,5alpha)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbaldehyde
    • 140225-13-4
    • DTXCID00120510
    • NS00088905
    • EN300-20147589
    • Z1511748564
    • 256-467-8

  • Applications

    The compound (1alpha,2alpha,5alpha)-6,6-Dimethylbicyclo(3.1.1)heptane-2-carbaldehyde (CAS number: 49751-88-4) is commonly used as a chiral intermediate and auxiliary in asymmetric organic synthesis, serving as a building block for pharmaceutical and agrochemical derivatives; it can function as a fragrance intermediate or odorant component in perfumery and cosmetics; it is also employed as a precursor in specialty chemicals and polymer-related applications; researchers often explore its role as a source of chiral ligands or catalytic auxiliaries in enantioselective reactions.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 449.89
    methanol 447.29
    isopropanol 368.91
    water 6.93
    ethyl acetate 602.82
    n-propanol 376.01
    acetone 490.7
    n-butanol 310.51
    acetonitrile 567.24
    DMF 395.3
    toluene 273.23
    isobutanol 220.68
    1,4-dioxane 1037.21
    methyl acetate 522.23
    THF 959.69
    2-butanone 378.33
    n-pentanol 131.76
    sec-butanol 182.98
    n-hexane 18.54
    ethylene glycol 128.03
    NMP 190.18
    cyclohexane 52.42
    DMSO 274.49
    n-butyl acetate 358.76
    n-octanol 99.72
    chloroform 1212.13
    n-propyl acetate 224.67
    acetic acid 294.09
    dichloromethane 895.79
    cyclohexanone 418.13
    propylene glycol 118.79
    isopropyl acetate 351.24
    DMAc 219.22
    2-ethoxyethanol 278.54
    isopentanol 247.47
    n-heptane 22.37
    ethyl formate 335.82
    1,2-dichloroethane 584.16
    n-hexanol 290.4
    2-methoxyethanol 595.3
    isobutyl acetate 138.77
    tetrachloromethane 199.34
    n-pentyl acetate 157.76
    transcutol 1169.46
    n-heptanol 115.28
    ethylbenzene 121.77
    MIBK 223.54
    2-propoxyethanol 580.21
    tert-butanol 357.39
    MTBE 294.83
    2-butoxyethanol 259.77
    propionic acid 293.55
    o-xylene 151.05
    formic acid 179.93
    diethyl ether 409.51
    m-xylene 191.5
    p-xylene 159.99
    chlorobenzene 360.45
    dimethyl carbonate 185.4
    n-octane 10.6
    formamide 276.73
    cyclopentanone 502.94
    2-pentanone 331.24
    anisole 250.58
    cyclopentyl methyl ether 321.43
    gamma-butyrolactone 656.56
    1-methoxy-2-propanol 451.65
    pyridine 582.63
    3-pentanone 236.05
    furfural 526.81
    n-dodecane 8.3
    diethylene glycol 448.34
    diisopropyl ether 128.32
    tert-amyl alcohol 175.54
    acetylacetone 434.18
    n-hexadecane 9.67
    acetophenone 185.75
    methyl propionate 383.16
    isopentyl acetate 287.92
    trichloroethylene 1006.76
    n-nonanol 89.26
    cyclohexanol 204.33
    benzyl alcohol 170.89
    2-ethylhexanol 134.76
    isooctanol 90.33
    dipropyl ether 175.19
    1,2-dichlorobenzene 299.95
    ethyl lactate 113.58
    propylene carbonate 334.72
    n-methylformamide 405.55
    2-pentanol 180.4
    n-pentane 29.78
    1-propoxy-2-propanol 356.87
    1-methoxy-2-propyl acetate 429.47
    2-(2-methoxypropoxy) propanol 202.16
    mesitylene 127.45
    ε-caprolactone 384.08
    p-cymene 86.18
    epichlorohydrin 802.27
    1,1,1-trichloroethane 557.31
    2-aminoethanol 225.25
    morpholine-4-carbaldehyde 431.79
    sulfolane 342.92
    2,2,4-trimethylpentane 15.68
    2-methyltetrahydrofuran 460.94
    n-hexyl acetate 205.55
    isooctane 21.06
    2-(2-butoxyethoxy)ethanol 318.64
    sec-butyl acetate 161.22
    tert-butyl acetate 307.31
    decalin 23.89
    glycerin 171.86
    diglyme 571.17
    acrylic acid 227.58
    isopropyl myristate 81.02
    n-butyric acid 420.78
    acetyl acetate 361.31
    di(2-ethylhexyl) phthalate 74.04
    ethyl propionate 221.01
    nitromethane 654.17
    1,2-diethoxyethane 427.72
    benzonitrile 288.98
    trioctyl phosphate 55.18
    1-bromopropane 287.82
    gamma-valerolactone 721.41
    n-decanol 65.93
    triethyl phosphate 83.75
    4-methyl-2-pentanol 136.4
    propionitrile 425.66
    vinylene carbonate 366.43
    1,1,2-trichlorotrifluoroethane 353.8
    DMS 227.49
    cumene 87.09
    2-octanol 67.17
    2-hexanone 164.03
    octyl acetate 95.27
    limonene 94.81
    1,2-dimethoxyethane 421.93
    ethyl orthosilicate 84.69
    tributyl phosphate 69.31
    diacetone alcohol 290.49
    N,N-dimethylaniline 128.88
    acrylonitrile 510.48
    aniline 317.32
    1,3-propanediol 366.2
    bromobenzene 364.61
    dibromomethane 563.96
    1,1,2,2-tetrachloroethane 658.82
    2-methyl-cyclohexyl acetate 132.64
    tetrabutyl urea 75.0
    diisobutyl methanol 98.36
    2-phenylethanol 268.48
    styrene 138.32
    dioctyl adipate 94.86
    dimethyl sulfate 179.64
    ethyl butyrate 220.79
    methyl lactate 185.9
    butyl lactate 140.82
    diethyl carbonate 154.15
    propanediol butyl ether 176.66
    triethyl orthoformate 146.65
    p-tert-butyltoluene 86.94
    methyl 4-tert-butylbenzoate 157.09
    morpholine 838.82
    tert-butylamine 228.68
    n-dodecanol 49.04
    dimethoxymethane 432.79
    ethylene carbonate 337.88
    cyrene 130.89
    2-ethoxyethyl acetate 295.29
    2-ethylhexyl acetate 196.9
    1,2,4-trichlorobenzene 311.24
    4-methylpyridine 448.41
    dibutyl ether 119.5
    2,6-dimethyl-4-heptanol 98.36
    DEF 243.34
    dimethyl isosorbide 313.44
    tetrachloroethylene 471.95
    eugenol 167.33
    triacetin 191.59
    span 80 150.32
    1,4-butanediol 97.87
    1,1-dichloroethane 623.19
    2-methyl-1-pentanol 105.34
    methyl formate 328.38
    2-methyl-1-butanol 164.59
    n-decane 14.35
    butyronitrile 381.39
    3,7-dimethyl-1-octanol 115.41
    1-chlorooctane 66.2
    1-chlorotetradecane 26.89
    n-nonane 13.09
    undecane 10.6
    tert-butylcyclohexane 22.66
    cyclooctane 20.68
    cyclopentanol 213.49
    tetrahydropyran 626.86
    tert-amyl methyl ether 154.86
    2,5,8-trioxanonane 331.75
    1-hexene 70.0
    2-isopropoxyethanol 191.19
    2,2,2-trifluoroethanol 186.67
    methyl butyrate 234.73

    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
Geum montanum root Geum montanum L., fam. Rosaceae 0.11%