Citronellyl isobutyrate

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  • Identifiers

    CAS number
    97-89-2

    Molecular formula
    C14H26O2

    SMILES
    CC(C)C(=O)OCCC(C)CCC=C(C)C

    Retention indicies (RI)

    • DB5: 1482.0
    • Carbowax: 1705.0

  • Odor profile

    Floral 88.1%
    Fruity 84.39%
    Rose 80.62%
    Sweet 74.37%
    Green 66.26%
    Citrus 63.41%
    Waxy 57.82%
    Tropical 54.31%
    Geranium 52.14%
    Fresh 44.0%

    Scent© AI

  • Properties

    XLogP3-AA
    4.8

    Molecular weight
    226.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 249.00 °C. @ 760.00 mm Hg

    Flash point est.
    108.86 ˚C

    Solubility expt.

    • miscible with alcohol, chloroform, ether, most fixed oils; insoluble in water
    • 1 ml in 6 ml 80% alcohol gives clear soln (in ethanol)

  • Synonyms

    • Citronellyl isobutyrate
    • 97-89-2
    • PROPANOIC ACID, 2-METHYL-, 3,7-DIMETHYL-6-OCTENYL ESTER
    • Citronellyl 2-methylpropanoate
    • 3,7-Dimethyloct-6-enyl isobutyrate
    • FEMA No. 2313
    • 3,7-dimethyloct-6-enyl 2-methylpropanoate
    • 3,7-Dimethyl-6-octen-1-yl isobutyrate
    • 3,7-dimethyloct-6-en-1-yl 2-methylpropanoate
    • Isobutyric acid, 3,7-dimethyl-6-octenyl ester
    • 3,7-Dimethyl-6-octenyl isobutyrate
    • Citronellyl isobutanoate
    • 3,7-Dimethyl-6-octenyl methylpropionate
    • 3,7-Dimethyloct-6-en-1-yl isobutyrate
    • UNII-5RZR3JKW1P
    • 5RZR3JKW1P
    • EINECS 202-616-7
    • NSC 46148
    • 3,7-Dimethyl-6-octen-1-yl 2-methylpropanoate
    • Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octen-1-yl ester
    • DTXSID7052652
    • Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl
    • AI3-33225
    • citronellyl iso-butyrate
    • NSC-46148
    • DTXCID4031225
    • FEMA 2313
    • CITRONELLYL ISOBUTYRATE [FCC]
    • CITRONELLYL ISOBUTYRATE [FHFI]
    • CITRONELLYL ISOBUTYRATE, (RS)-
    • CITRONELLYL ISOBUTYRATE, (+/-)-
    • 3,7-Dimethyl-6-octenyl 2-methylpropanoate
    • Isobutyric acid, 3,7-dimethyl-6-octenyl ester (8CI)
    • Citronellyl isobutyric acid
    • SCHEMBL133434
    • CHEBI:171867
    • NSC46148
    • Tox21_303859
    • LMFA07010817
    • MFCD00026443
    • AKOS024319238
    • 3,7-Dimethyloct-6-en-1-ylisobutyrate
    • Citronellyl isobutyrate, >=92%, FCC
    • CAS-97-89-2
    • NCGC00357124-01
    • AS-76037
    • DB-240387
    • DB-254259
    • Isobutyric acid,7-dimethyl-6-octenyl ester
    • NS00012115
    • 3,7-Dimethyl-6-octenyl 2-methylpropanoate #
    • Propanoic acid, 3,7-dimethyl-6-octenyl ester
    • E85258
    • Q27262794
    • 2-methylpropanoic acid 3,7-dimethyl-oct-6-en-1-ylester
    • 2-Methyl-propanoic acid 3,7-dimethyl-6-octen-1-yl ester
    • Propanoic acid,2-methyl-,3,7-dimethyl-6-octen-1-yl ester

  • Applications

    Citronellyl isobutyrate (CAS 97-89-2) is a fruity, mildly sweet citrus-floral ester that perfumers rely on to brighten and extend top notes in fine fragrances, body mists, deodorants, shampoos, shower gels, skin lotions and fabric softeners, providing a fresh yet substantive character; in the flavour industry it is FEMA/GRAS listed and used at trace levels to lend apple, peach, passion-fruit or lemonade nuances to soft drinks, confectionery, chewing gum, yogurts and baked goods; the molecule is also blended into scented candles, reed diffusers, air fresheners, dishwashing liquids, surface cleaners and laundry detergents as an odour-masking and ambiance-enhancing agent; because of its alkaline stability, good substantivity on textiles and easy biodegradability, Citronellyl isobutyrate is favoured in eco-label formulations, water-borne paints, natural insect repellents and serves as an intermediate for synthesising more complex aroma chemicals, making it a highly versatile ingredient across fragrance, flavour and household-care sectors.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2979.61
    methanol 2120.86
    isopropanol 2612.98
    water 0.33
    ethyl acetate 3049.99
    n-propanol 2157.73
    acetone 2171.15
    n-butanol 2573.86
    acetonitrile 1684.26
    DMF 1013.89
    toluene 1234.44
    isobutanol 1822.96
    1,4-dioxane 3477.68
    methyl acetate 1602.17
    THF 3724.19
    2-butanone 2185.38
    n-pentanol 2008.3
    sec-butanol 2828.29
    n-hexane 1155.44
    ethylene glycol 82.37
    NMP 1012.63
    cyclohexane 1277.98
    DMSO 883.38
    n-butyl acetate 2694.6
    n-octanol 1009.75
    chloroform 4678.84
    n-propyl acetate 1917.39
    acetic acid 1360.73
    dichloromethane 3682.8
    cyclohexanone 2713.41
    propylene glycol 274.41
    isopropyl acetate 2120.8
    DMAc 1255.86
    2-ethoxyethanol 1673.39
    isopentanol 2632.46
    n-heptane 403.91
    ethyl formate 1094.52
    1,2-dichloroethane 2219.97
    n-hexanol 2278.69
    2-methoxyethanol 1736.99
    isobutyl acetate 1265.72
    tetrachloromethane 968.62
    n-pentyl acetate 1464.52
    transcutol 5405.28
    n-heptanol 982.67
    ethylbenzene 924.47
    MIBK 1468.8
    2-propoxyethanol 2139.47
    tert-butanol 3479.2
    MTBE 4733.41
    2-butoxyethanol 1347.62
    propionic acid 903.71
    o-xylene 823.7
    formic acid 219.58
    diethyl ether 3894.78
    m-xylene 904.95
    p-xylene 1302.07
    chlorobenzene 1314.2
    dimethyl carbonate 253.79
    n-octane 166.62
    formamide 322.99
    cyclopentanone 1717.86
    2-pentanone 2239.5
    anisole 1253.65
    cyclopentyl methyl ether 2116.3
    gamma-butyrolactone 1544.48
    1-methoxy-2-propanol 1536.92
    pyridine 2010.36
    3-pentanone 1333.25
    furfural 1342.84
    n-dodecane 95.13
    diethylene glycol 744.51
    diisopropyl ether 1340.89
    tert-amyl alcohol 3295.58
    acetylacetone 1554.64
    n-hexadecane 109.99
    acetophenone 1032.6
    methyl propionate 1150.41
    isopentyl acetate 2456.82
    trichloroethylene 3816.61
    n-nonanol 859.25
    cyclohexanol 2210.69
    benzyl alcohol 900.23
    2-ethylhexanol 1455.36
    isooctanol 879.11
    dipropyl ether 1683.97
    1,2-dichlorobenzene 1147.85
    ethyl lactate 474.79
    propylene carbonate 1145.49
    n-methylformamide 506.35
    2-pentanol 2307.8
    n-pentane 670.05
    1-propoxy-2-propanol 1814.84
    1-methoxy-2-propyl acetate 1548.67
    2-(2-methoxypropoxy) propanol 1093.47
    mesitylene 623.71
    ε-caprolactone 2398.2
    p-cymene 537.58
    epichlorohydrin 2454.92
    1,1,1-trichloroethane 2988.35
    2-aminoethanol 401.89
    morpholine-4-carbaldehyde 1595.97
    sulfolane 1215.32
    2,2,4-trimethylpentane 363.23
    2-methyltetrahydrofuran 3938.59
    n-hexyl acetate 1943.01
    isooctane 278.79
    2-(2-butoxyethoxy)ethanol 1608.07
    sec-butyl acetate 1625.82
    tert-butyl acetate 1953.41
    decalin 483.95
    glycerin 279.29
    diglyme 2661.46
    acrylic acid 490.59
    isopropyl myristate 623.78
    n-butyric acid 2372.94
    acetyl acetate 1260.0
    di(2-ethylhexyl) phthalate 489.97
    ethyl propionate 1453.34
    nitromethane 1441.1
    1,2-diethoxyethane 2597.72
    benzonitrile 1210.76
    trioctyl phosphate 371.09
    1-bromopropane 2173.32
    gamma-valerolactone 2348.7
    n-decanol 588.85
    triethyl phosphate 497.26
    4-methyl-2-pentanol 1291.35
    propionitrile 1444.24
    vinylene carbonate 924.09
    1,1,2-trichlorotrifluoroethane 1269.47
    DMS 771.97
    cumene 628.41
    2-octanol 837.16
    2-hexanone 1878.68
    octyl acetate 764.7
    limonene 935.86
    1,2-dimethoxyethane 2903.06
    ethyl orthosilicate 584.6
    tributyl phosphate 491.65
    diacetone alcohol 1457.5
    N,N-dimethylaniline 808.45
    acrylonitrile 997.23
    aniline 1113.15
    1,3-propanediol 930.03
    bromobenzene 1534.67
    dibromomethane 2780.68
    1,1,2,2-tetrachloroethane 3412.66
    2-methyl-cyclohexyl acetate 1115.14
    tetrabutyl urea 533.99
    diisobutyl methanol 741.69
    2-phenylethanol 1040.35
    styrene 1050.69
    dioctyl adipate 764.52
    dimethyl sulfate 308.76
    ethyl butyrate 1612.88
    methyl lactate 326.09
    butyl lactate 821.04
    diethyl carbonate 877.62
    propanediol butyl ether 967.17
    triethyl orthoformate 1010.97
    p-tert-butyltoluene 509.83
    methyl 4-tert-butylbenzoate 835.35
    morpholine 4135.3
    tert-butylamine 2685.18
    n-dodecanol 425.87
    dimethoxymethane 1040.15
    ethylene carbonate 920.91
    cyrene 710.5
    2-ethoxyethyl acetate 1481.24
    2-ethylhexyl acetate 1922.48
    1,2,4-trichlorobenzene 1309.82
    4-methylpyridine 2432.52
    dibutyl ether 1605.64
    2,6-dimethyl-4-heptanol 741.69
    DEF 1858.26
    dimethyl isosorbide 1449.66
    tetrachloroethylene 2208.49
    eugenol 788.63
    triacetin 1094.33
    span 80 1054.75
    1,4-butanediol 417.44
    1,1-dichloroethane 3003.56
    2-methyl-1-pentanol 2040.99
    methyl formate 338.09
    2-methyl-1-butanol 2309.3
    n-decane 201.17
    butyronitrile 2450.45
    3,7-dimethyl-1-octanol 1098.2
    1-chlorooctane 775.33
    1-chlorotetradecane 258.37
    n-nonane 211.83
    undecane 130.81
    tert-butylcyclohexane 475.6
    cyclooctane 351.97
    cyclopentanol 1445.54
    tetrahydropyran 4769.45
    tert-amyl methyl ether 2766.71
    2,5,8-trioxanonane 1459.41
    1-hexene 2468.9
    2-isopropoxyethanol 1424.25
    2,2,2-trifluoroethanol 279.61
    methyl butyrate 2007.39

    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
Skimmia laureola (India) 1 Skimmia laureola Sieb. et Zucc., fam. Rutaceae 0.14%
Narcissus poeticus absolute 8023-75-4 Narcissus poeticus L., fam. Amaryllidaceae 0.1%
Geranium (China, Yunnan) 6 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.11%