Isopropyl Benzoate

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  • Identifiers

    CAS number
    939-48-0

    Molecular formula
    C10H12O2

    SMILES
    CC(C)OC(=O)C1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1664.5

  • Odor profile

    Fruity 89.64%
    Floral 76.18%
    Sweet 73.23%
    Balsamic 57.07%
    Herbal 48.94%
    Cherry 42.44%
    Berry 39.72%
    Green 34.43%
    Plum 33.26%
    Jasmin 32.97%

    Scent© AI

  • Properties

    XLogP3-AA
    3.2

    Molecular weight
    164.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 215.00 to 218.00 °C. @ 760.00 mm Hg

    Flash point est.
    85.35 ˚C

    Solubility expt.

    • insoluble in water; soluble in organic solvents, oils
    • miscible at room temperature (in ethanol)

  • Synonyms

    • ISOPROPYL BENZOATE
    • 939-48-0
    • propan-2-yl benzoate
    • Benzoic acid, 1-methylethyl ester
    • Benzoic acid, isopropyl ester
    • 1-Methylethyl benzoate
    • BENZOIC ACID ISOPROPYL ESTER
    • FEMA No. 2932
    • Isopropylester kyseliny benzoove
    • EINECS 213-361-6
    • BRN 2044384
    • Isopropylester kyseliny benzoove [Czech]
    • DTXSID9044746
    • AI3-01132
    • MFCD00048289
    • 1Q2618834N
    • DTXCID7024746
    • ISOPROPYL BENZOATE [FHFI]
    • 4-09-00-00289 (Beilstein Handbook Reference)
    • BENZOIC ACID ISO-PROPYL ESTER
    • Isopropylbenzoate
    • (1,1,1,2,3,3,3-2H7)ISOPROPYL BENZOATE
    • UNII-1Q2618834N
    • iso-propyl benzoate
    • Isopropyl Benzoate; Benzoic acid 1-methylethyl ester; Benzoic acid, isopropyl ester (6CI,7CI,8CI); 1-Methylethyl benzoate; Benzoic acid iso-propyl ester; Isopropyl benzoate
    • Benzoic acid-isopropyl ester
    • SCHEMBL96918
    • Isopropyl benzoate, AldrichCPR
    • CHEMBL2260721
    • FEMA 2932
    • ISOPROPYL BENZOATE [INCI]
    • CHEBI:180402
    • Tox21_301496
    • AKOS008017904
    • CS-W017911
    • HY-W017195
    • BENZOIC ACID 1-METHYLETHYL ESTER
    • NCGC00256252-01
    • AS-14785
    • CAS-939-48-0
    • SY050284
    • DB-057454
    • B0073
    • NS00012721
    • D88597
    • Q27252732
    • Z53835170
    • 213-361-6

  • Applications

    Isopropyl benzoate (CAS 939-48-0) is an aromatic ester used across fragrance, personal care, and industrial formulations: a fragrance ingredient with warm sweet–balsamic notes that also acts as a fixative/volatility modifier; a solvent/diluent for essential oils, resins, nitrocellulose, acrylics, and certain UV filters; an emollient that imparts a light, non-greasy skin feel in creams, color cosmetics, sunscreens, and hair products; a viscosity modifier and diluent for inks, coatings, and varnishes; a co-solvent/vehicle for actives in topical pharmaceuticals and in veterinary/agrochemical formulations; an intermediate in synthesis and a flavor/aroma carrier within regulatory limits; also used as an extraction solvent, reference standard, and test medium in analytical studies.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 661.28
    methanol 613.65
    isopropanol 592.28
    water 2.02
    ethyl acetate 408.18
    n-propanol 586.78
    acetone 866.5
    n-butanol 600.38
    acetonitrile 655.6
    DMF 1670.19
    toluene 244.9
    isobutanol 476.45
    1,4-dioxane 760.44
    methyl acetate 450.05
    THF 1055.89
    2-butanone 617.36
    n-pentanol 400.05
    sec-butanol 575.31
    n-hexane 125.67
    ethylene glycol 148.42
    NMP 1091.65
    cyclohexane 168.56
    DMSO 860.46
    n-butyl acetate 441.9
    n-octanol 359.36
    chloroform 2306.85
    n-propyl acetate 314.56
    acetic acid 737.72
    dichloromethane 1652.96
    cyclohexanone 1020.97
    propylene glycol 236.24
    isopropyl acetate 254.33
    DMAc 949.4
    2-ethoxyethanol 313.27
    isopentanol 443.96
    n-heptane 67.31
    ethyl formate 416.5
    1,2-dichloroethane 937.81
    n-hexanol 470.24
    2-methoxyethanol 602.85
    isobutyl acetate 197.98
    tetrachloromethane 187.5
    n-pentyl acetate 275.33
    transcutol 844.29
    n-heptanol 240.7
    ethylbenzene 222.37
    MIBK 295.21
    2-propoxyethanol 464.41
    tert-butanol 596.57
    MTBE 388.2
    2-butoxyethanol 292.06
    propionic acid 510.51
    o-xylene 190.86
    formic acid 165.16
    diethyl ether 377.83
    m-xylene 183.39
    p-xylene 276.55
    chlorobenzene 526.55
    dimethyl carbonate 236.11
    n-octane 45.0
    formamide 250.88
    cyclopentanone 1051.18
    2-pentanone 513.99
    anisole 414.55
    cyclopentyl methyl ether 444.72
    gamma-butyrolactone 1079.87
    1-methoxy-2-propanol 500.31
    pyridine 815.8
    3-pentanone 389.74
    furfural 893.63
    n-dodecane 46.69
    diethylene glycol 333.45
    diisopropyl ether 125.38
    tert-amyl alcohol 507.96
    acetylacetone 468.86
    n-hexadecane 52.21
    acetophenone 388.03
    methyl propionate 404.29
    isopentyl acetate 355.75
    trichloroethylene 1842.73
    n-nonanol 282.14
    cyclohexanol 554.69
    benzyl alcohol 315.83
    2-ethylhexanol 266.67
    isooctanol 186.71
    dipropyl ether 252.31
    1,2-dichlorobenzene 503.6
    ethyl lactate 213.65
    propylene carbonate 667.99
    n-methylformamide 555.36
    2-pentanol 405.12
    n-pentane 96.23
    1-propoxy-2-propanol 368.15
    1-methoxy-2-propyl acetate 321.37
    2-(2-methoxypropoxy) propanol 328.17
    mesitylene 131.93
    ε-caprolactone 712.32
    p-cymene 137.95
    epichlorohydrin 991.99
    1,1,1-trichloroethane 799.36
    2-aminoethanol 297.77
    morpholine-4-carbaldehyde 743.34
    sulfolane 1204.58
    2,2,4-trimethylpentane 47.04
    2-methyltetrahydrofuran 687.55
    n-hexyl acetate 490.47
    isooctane 36.64
    2-(2-butoxyethoxy)ethanol 429.86
    sec-butyl acetate 204.86
    tert-butyl acetate 282.47
    decalin 84.37
    glycerin 271.51
    diglyme 614.42
    acrylic acid 490.96
    isopropyl myristate 190.58
    n-butyric acid 656.77
    acetyl acetate 282.03
    di(2-ethylhexyl) phthalate 173.23
    ethyl propionate 300.38
    nitromethane 900.26
    1,2-diethoxyethane 317.99
    benzonitrile 505.6
    trioctyl phosphate 143.02
    1-bromopropane 620.79
    gamma-valerolactone 964.79
    n-decanol 208.32
    triethyl phosphate 163.61
    4-methyl-2-pentanol 204.58
    propionitrile 539.84
    vinylene carbonate 644.86
    1,1,2-trichlorotrifluoroethane 677.99
    DMS 317.43
    cumene 155.43
    2-octanol 210.91
    2-hexanone 389.27
    octyl acetate 258.56
    limonene 192.43
    1,2-dimethoxyethane 601.44
    ethyl orthosilicate 150.24
    tributyl phosphate 171.76
    diacetone alcohol 358.48
    N,N-dimethylaniline 288.3
    acrylonitrile 653.6
    aniline 350.45
    1,3-propanediol 406.42
    bromobenzene 538.86
    dibromomethane 1192.72
    1,1,2,2-tetrachloroethane 1523.9
    2-methyl-cyclohexyl acetate 251.72
    tetrabutyl urea 233.05
    diisobutyl methanol 151.41
    2-phenylethanol 323.79
    styrene 293.72
    dioctyl adipate 269.75
    dimethyl sulfate 366.41
    ethyl butyrate 305.3
    methyl lactate 261.96
    butyl lactate 246.76
    diethyl carbonate 243.67
    propanediol butyl ether 377.88
    triethyl orthoformate 205.15
    p-tert-butyltoluene 131.99
    methyl 4-tert-butylbenzoate 320.22
    morpholine 820.75
    tert-butylamine 408.38
    n-dodecanol 165.49
    dimethoxymethane 523.45
    ethylene carbonate 519.1
    cyrene 301.91
    2-ethoxyethyl acetate 277.05
    2-ethylhexyl acetate 269.12
    1,2,4-trichlorobenzene 555.32
    4-methylpyridine 730.34
    dibutyl ether 318.47
    2,6-dimethyl-4-heptanol 151.41
    DEF 598.69
    dimethyl isosorbide 446.12
    tetrachloroethylene 841.54
    eugenol 321.84
    triacetin 343.88
    span 80 320.06
    1,4-butanediol 190.15
    1,1-dichloroethane 1010.28
    2-methyl-1-pentanol 341.38
    methyl formate 459.82
    2-methyl-1-butanol 451.48
    n-decane 72.29
    butyronitrile 615.64
    3,7-dimethyl-1-octanol 261.9
    1-chlorooctane 261.62
    1-chlorotetradecane 110.4
    n-nonane 76.53
    undecane 56.3
    tert-butylcyclohexane 74.03
    cyclooctane 49.54
    cyclopentanol 572.28
    tetrahydropyran 802.51
    tert-amyl methyl ether 301.41
    2,5,8-trioxanonane 483.71
    1-hexene 362.25
    2-isopropoxyethanol 242.14
    2,2,2-trifluoroethanol 223.51
    methyl butyrate 454.15

    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
Lawsonia inermis flower headspace (China) Lawsonia inermis L., fam. Lythraceae 0.15%
Lawsonia inermis flower 1a Lawsonia inermis L. (syn. L. alba Lam.), fam. Lythraceae 0.1%
Lawsonia inermis flower 1b Lawsonia inermis L. (syn. L. alba Lam.), fam. Lytraceae 0.2%