Ethyl 1-adamantanecarboxylate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    2094-73-7

    Molecular formula
    C13H20O2

    SMILES
    CCOC(=O)C12CC3CC(C1)CC(C3)C2

    Safety labels

  • Odor profile

    Fragrance
    Fruity 60.83%
    Green 48.14%
    Floral 45.67%
    Woody 35.71%
    Sweet 32.66%
    Fresh 32.1%
    Herbal 31.23%
    Jasmin 26.34%
    Oily 25.0%
    Rose 22.84%

     

    Flavor
    Bitter 42.52%
    Fruity 38.92%
    Fruit 29.8%
    Plant 20.9%
    Cedarleaf 20.8%
    Alkaline 20.57%
    Soil 20.48%
    Tarragon 20.32%
    Ripe apricot 20.25%
    Shrimp 20.11%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    7.97 (neutral)

    Molecular weight
    208.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    279°C

    Flash point

    • 118.4 ˚C est.

  • Synonyms

    • 2094-73-7
    • Ethyl 1-adamantanecarboxylate
    • DTXSID80175109
    • Ethyl tricyclo(3.3.1.13,7)decane-1-carboxylate
    • RefChem:1084712
    • DTXCID1097600
    • 218-253-2
    • ethyl adamantane-1-carboxylate
    • 1-Adamantanecarboxylic Acid Ethyl Ester
    • Ethyladamantane-1-carboxylate
    • Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, ethyl ester
    • MFCD00078272
    • 1-Adamantylcarboxylic Acid Ethyl Ester
    • Tricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid, ethyl ester
    • Tricyclo[3.3.1.1(3,7)-]decane-1-carboxylic acid, ethyl ester
    • 1-ethoxycarbonyladamantane
    • ethyl adamantanecarboxylate
    • CBMicro_048000
    • SCHEMBL1073543
    • SCHEMBL1439269
    • SCHEMBL1439271
    • Ethyl 1-adamantanecarboxylate #
    • ALBB-013733
    • EINECS 218-253-2
    • AKOS002315002
    • AKOS040768617
    • AC-16091
    • AS-70358
    • BIM-0047968.P001
    • DB-003035
    • A0722
    • CS-0107211
    • NS00012466
    • ST50757725
    • D88310
    • 094A737
    • F612335
    • 2094-73-7

  • Applications

    Ethyl 1-adamantanecarboxylate is the ethyl ester of adamantane-1-carboxylic acid. In industrial practice, it is mainly used as a synthetic building block to introduce the adamantylcarboxylate moiety into other molecules, serving as an intermediate for adamantane-containing derivatives in pharmaceutical, agrochemical, and materials chemistry applications. Owing to the rigid, bulky adamantane core and relative stability, it is often considered a specialty precursor for polymer and coating formulations or as a reagent in the preparation of adamantane-based polymers and plastics. In perfumery and cosmetics it may function as a fragrance ingredient or odorant and/or fixative to help retain scent associated with the adamantane scaffold. It may also be explored as a research reagent for advanced materials and electronic-material applications where rigid, thermally stable substituents are advantageous, subject to relevant regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 194.79
    methanol 219.39
    isopropanol 208.98
    water 1.15
    ethyl acetate 238.52
    n-propanol 201.2
    acetone 287.86
    n-butanol 215.17
    acetonitrile 219.86
    DMF 425.91
    toluene 373.71
    isobutanol 166.87
    1,4-dioxane 550.66
    methyl acetate 249.44
    THF 676.12
    2-butanone 304.82
    n-pentanol 112.32
    sec-butanol 143.33
    n-hexane 18.08
    ethylene glycol 43.14
    NMP 333.18
    cyclohexane 71.32
    DMSO 181.02
    n-butyl acetate 248.29
    n-octanol 111.89
    chloroform 1694.32
    n-propyl acetate 161.63
    acetic acid 207.27
    dichloromethane 977.52
    cyclohexanone 599.19
    propylene glycol 55.07
    isopropyl acetate 205.95
    DMAc 284.92
    2-ethoxyethanol 143.1
    isopentanol 199.84
    n-heptane 17.19
    ethyl formate 248.81
    1,2-dichloroethane 547.38
    n-hexanol 176.74
    2-methoxyethanol 279.25
    isobutyl acetate 135.13
    tetrachloromethane 193.39
    n-pentyl acetate 191.63
    transcutol 409.87
    n-heptanol 117.56
    ethylbenzene 145.26
    MIBK 191.23
    2-propoxyethanol 262.77
    tert-butanol 202.11
    MTBE 174.75
    2-butoxyethanol 190.02
    propionic acid 183.99
    o-xylene 196.62
    formic acid 72.29
    diethyl ether 186.87
    m-xylene 225.72
    p-xylene 191.99
    chlorobenzene 489.9
    dimethyl carbonate 132.43
    n-octane 13.87
    formamide 113.16
    cyclopentanone 609.87
    2-pentanone 242.05
    anisole 214.16
    cyclopentyl methyl ether 270.55
    gamma-butyrolactone 614.95
    1-methoxy-2-propanol 217.22
    pyridine 628.79
    3-pentanone 201.27
    furfural 576.3
    n-dodecane 14.19
    diethylene glycol 180.71
    diisopropyl ether 76.62
    tert-amyl alcohol 131.39
    acetylacetone 273.73
    n-hexadecane 16.82
    acetophenone 218.84
    methyl propionate 204.45
    isopentyl acetate 246.44
    trichloroethylene 1217.98
    n-nonanol 100.24
    cyclohexanol 248.48
    benzyl alcohol 194.68
    2-ethylhexanol 109.35
    isooctanol 99.98
    dipropyl ether 95.83
    1,2-dichlorobenzene 424.77
    ethyl lactate 101.56
    propylene carbonate 427.31
    n-methylformamide 240.02
    2-pentanol 136.4
    n-pentane 25.41
    1-propoxy-2-propanol 189.08
    1-methoxy-2-propyl acetate 229.54
    2-(2-methoxypropoxy) propanol 156.95
    mesitylene 150.19
    ε-caprolactone 455.03
    p-cymene 101.82
    epichlorohydrin 634.44
    1,1,1-trichloroethane 550.18
    2-aminoethanol 95.18
    morpholine-4-carbaldehyde 407.62
    sulfolane 451.19
    2,2,4-trimethylpentane 18.87
    2-methyltetrahydrofuran 381.94
    n-hexyl acetate 236.67
    isooctane 18.81
    2-(2-butoxyethoxy)ethanol 204.7
    sec-butyl acetate 131.39
    tert-butyl acetate 195.38
    decalin 34.89
    glycerin 92.4
    diglyme 360.16
    acrylic acid 178.15
    isopropyl myristate 99.03
    n-butyric acid 309.1
    acetyl acetate 205.51
    di(2-ethylhexyl) phthalate 105.47
    ethyl propionate 153.19
    nitromethane 311.84
    1,2-diethoxyethane 186.15
    benzonitrile 385.85
    trioctyl phosphate 75.7
    1-bromopropane 287.5
    gamma-valerolactone 693.91
    n-decanol 75.46
    triethyl phosphate 93.48
    4-methyl-2-pentanol 107.88
    propionitrile 274.78
    vinylene carbonate 467.46
    1,1,2-trichlorotrifluoroethane 378.24
    DMS 201.6
    cumene 102.69
    2-octanol 89.92
    2-hexanone 159.44
    octyl acetate 121.36
    limonene 112.19
    1,2-dimethoxyethane 277.9
    ethyl orthosilicate 90.28
    tributyl phosphate 90.77
    diacetone alcohol 180.97
    N,N-dimethylaniline 133.54
    acrylonitrile 336.76
    aniline 318.76
    1,3-propanediol 183.45
    bromobenzene 537.5
    dibromomethane 659.7
    1,1,2,2-tetrachloroethane 953.88
    2-methyl-cyclohexyl acetate 145.1
    tetrabutyl urea 106.92
    diisobutyl methanol 81.48
    2-phenylethanol 210.68
    styrene 186.18
    dioctyl adipate 124.02
    dimethyl sulfate 163.12
    ethyl butyrate 162.94
    methyl lactate 124.64
    butyl lactate 150.94
    diethyl carbonate 129.34
    propanediol butyl ether 151.48
    triethyl orthoformate 124.33
    p-tert-butyltoluene 97.03
    methyl 4-tert-butylbenzoate 208.14
    morpholine 496.55
    tert-butylamine 134.29
    n-dodecanol 58.8
    dimethoxymethane 251.62
    ethylene carbonate 388.86
    cyrene 158.47
    2-ethoxyethyl acetate 214.73
    2-ethylhexyl acetate 193.65
    1,2,4-trichlorobenzene 434.79
    4-methylpyridine 578.19
    dibutyl ether 111.82
    2,6-dimethyl-4-heptanol 81.48
    DEF 231.65
    dimethyl isosorbide 270.67
    tetrachloroethylene 597.47
    eugenol 184.06
    triacetin 202.51
    span 80 151.43
    1,4-butanediol 66.0
    1,1-dichloroethane 598.7
    2-methyl-1-pentanol 111.87
    methyl formate 221.0
    2-methyl-1-butanol 160.85
    n-decane 21.38
    butyronitrile 302.74
    3,7-dimethyl-1-octanol 115.69
    1-chlorooctane 90.14
    1-chlorotetradecane 41.25
    n-nonane 19.32
    undecane 16.85
    tert-butylcyclohexane 28.17
    cyclooctane 26.83
    cyclopentanol 242.99
    tetrahydropyran 483.55
    tert-amyl methyl ether 116.94
    2,5,8-trioxanonane 235.73
    1-hexene 69.9
    2-isopropoxyethanol 114.97
    2,2,2-trifluoroethanol 109.43
    methyl butyrate 205.07

    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