3-Phenylpropyl formate

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  • Identifiers

    CAS number
    104-64-3

    Molecular formula
    C10H12O2

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

  • Odor profile

    Fragrance
    Green 87.57%
    Floral 80.05%
    Balsamic 59.77%
    Sweet 59.7%
    Hyacinth 59.42%
    Herbal 50.74%
    Fresh 46.75%
    Rose 46.59%
    Spicy 45.61%
    Fruity 43.29%

     

    Flavor
    Green 69.13%
    Rose 55.23%
    Floral 54.53%
    Balsam 54.15%
    Hyacinth 53.48%
    Bitter 48.49%
    Spicy 41.01%
    Honey 40.18%
    Fresh 39.53%
    Fruity 36.34%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    6.68 (neutral)

    Molecular weight
    164.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 238.00 °C. @ 760.00 mm Hg

    Flash point

    • 112.97 ˚C est.

    Solubility expt.

    • insoluble in water
    • miscible (in ethanol)

  • Synonyms

    • 3-Phenylpropyl formate
    • 104-64-3
    • Hydrocinnamyl formate
    • Hydrocinnamyl methanoate
    • BENZENEPROPANOL, FORMATE
    • 3-Phenyl-1-propyl formate
    • 3-Phenylpropyl methanoate
    • Benzenepropanol, 1-formate
    • 1-Phenyl-3-formyloxypropane
    • gamma-Phenylpropylformate
    • gamma-Phenylpropyl formate
    • 1-Propanol, 3-phenyl-, formate
    • FEMA No. 2895
    • Phenylpropyl formate
    • .gamma.-Phenylpropylformate
    • NSC 6010
    • EINECS 203-222-8
    • BRN 2501915
    • UNII-6R8500G08Y
    • AI3-18532
    • NSC-6010
    • 6R8500G08Y
    • DTXSID40861713
    • 3-PHENYLPROPYL FORMATE [FHFI]
    • 3-phenyl propyl formate
    • 3-phenylpropyl ormate
    • WLN: VHO3R
    • SCHEMBL27373
    • FEMA 2895
    • DTXCID90810599
    • NSC6010
    • CHEBI:180396
    • Formic acid, 3-phenylpropyl ester
    • AKOS006271897
    • NS00012629
    • Q27265374
    • 203-222-8

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 639.27
    methanol 1103.71
    isopropanol 243.47
    water 0.46
    ethyl acetate 979.66
    n-propanol 365.13
    acetone 1102.7
    n-butanol 250.22
    acetonitrile 756.81
    DMF 1180.22
    toluene 199.79
    isobutanol 175.47
    1,4-dioxane 927.8
    methyl acetate 707.79
    THF 799.99
    2-butanone 691.63
    n-pentanol 227.16
    sec-butanol 182.85
    n-hexane 9.62
    ethylene glycol 211.87
    NMP 564.94
    cyclohexane 11.54
    DMSO 2807.01
    n-butyl acetate 383.83
    n-octanol 45.03
    chloroform 1051.92
    n-propyl acetate 458.16
    acetic acid 763.02
    dichloromethane 1445.08
    cyclohexanone 639.62
    propylene glycol 196.58
    isopropyl acetate 327.85
    DMAc 640.89
    2-ethoxyethanol 646.77
    isopentanol 201.06
    n-heptane 6.94
    ethyl formate 345.26
    1,2-dichloroethane 1316.14
    n-hexanol 167.53
    2-methoxyethanol 1005.08
    isobutyl acetate 216.65
    tetrachloromethane 73.44
    n-pentyl acetate 119.62
    transcutol 2533.9
    n-heptanol 52.04
    ethylbenzene 89.57
    MIBK 252.44
    2-propoxyethanol 445.01
    tert-butanol 316.71
    MTBE 280.33
    2-butoxyethanol 184.74
    propionic acid 453.75
    o-xylene 98.34
    formic acid 379.04
    diethyl ether 479.26
    m-xylene 108.67
    p-xylene 96.88
    chlorobenzene 316.71
    dimethyl carbonate 272.95
    n-octane 2.66
    formamide 861.68
    cyclopentanone 815.11
    2-pentanone 535.27
    anisole 315.72
    cyclopentyl methyl ether 344.42
    gamma-butyrolactone 1016.68
    1-methoxy-2-propanol 525.61
    pyridine 813.68
    3-pentanone 379.28
    furfural 798.09
    n-dodecane 2.65
    diethylene glycol 433.91
    diisopropyl ether 77.52
    tert-amyl alcohol 218.42
    acetylacetone 710.39
    n-hexadecane 3.17
    acetophenone 273.91
    methyl propionate 659.5
    isopentyl acetate 280.1
    trichloroethylene 2148.09
    n-nonanol 42.31
    cyclohexanol 174.0
    benzyl alcohol 241.14
    2-ethylhexanol 92.91
    isooctanol 45.84
    dipropyl ether 152.81
    1,2-dichlorobenzene 269.46
    ethyl lactate 155.78
    propylene carbonate 428.59
    n-methylformamide 880.21
    2-pentanol 140.16
    n-pentane 5.75
    1-propoxy-2-propanol 269.8
    1-methoxy-2-propyl acetate 355.66
    2-(2-methoxypropoxy) propanol 233.25
    mesitylene 60.5
    ε-caprolactone 496.73
    p-cymene 47.02
    epichlorohydrin 1460.64
    1,1,1-trichloroethane 568.0
    2-aminoethanol 355.61
    morpholine-4-carbaldehyde 771.72
    sulfolane 1175.7
    2,2,4-trimethylpentane 7.11
    2-methyltetrahydrofuran 545.69
    n-hexyl acetate 168.97
    isooctane 6.21
    2-(2-butoxyethoxy)ethanol 382.46
    sec-butyl acetate 236.57
    tert-butyl acetate 337.58
    decalin 13.72
    glycerin 310.95
    diglyme 775.85
    acrylic acid 435.94
    isopropyl myristate 58.63
    n-butyric acid 502.31
    acetyl acetate 382.75
    di(2-ethylhexyl) phthalate 64.55
    ethyl propionate 352.15
    nitromethane 2007.68
    1,2-diethoxyethane 514.49
    benzonitrile 272.53
    trioctyl phosphate 41.0
    1-bromopropane 365.04
    gamma-valerolactone 1015.5
    n-decanol 32.21
    triethyl phosphate 97.7
    4-methyl-2-pentanol 78.75
    propionitrile 409.5
    vinylene carbonate 388.74
    1,1,2-trichlorotrifluoroethane 820.9
    DMS 253.59
    cumene 55.63
    2-octanol 29.2
    2-hexanone 369.27
    octyl acetate 73.02
    limonene 64.29
    1,2-dimethoxyethane 791.58
    ethyl orthosilicate 93.63
    tributyl phosphate 66.99
    diacetone alcohol 378.64
    N,N-dimethylaniline 153.48
    acrylonitrile 653.41
    aniline 308.99
    1,3-propanediol 392.38
    bromobenzene 320.57
    dibromomethane 722.42
    1,1,2,2-tetrachloroethane 1406.29
    2-methyl-cyclohexyl acetate 149.69
    tetrabutyl urea 86.22
    diisobutyl methanol 55.47
    2-phenylethanol 182.69
    styrene 146.92
    dioctyl adipate 112.12
    dimethyl sulfate 429.26
    ethyl butyrate 245.86
    methyl lactate 226.44
    butyl lactate 118.37
    diethyl carbonate 169.85
    propanediol butyl ether 181.13
    triethyl orthoformate 145.91
    p-tert-butyltoluene 43.73
    methyl 4-tert-butylbenzoate 152.07
    morpholine 1122.38
    tert-butylamine 137.31
    n-dodecanol 24.92
    dimethoxymethane 741.68
    ethylene carbonate 324.3
    cyrene 197.74
    2-ethoxyethyl acetate 300.48
    2-ethylhexyl acetate 203.78
    1,2,4-trichlorobenzene 322.76
    4-methylpyridine 578.0
    dibutyl ether 102.99
    2,6-dimethyl-4-heptanol 55.47
    DEF 639.32
    dimethyl isosorbide 368.36
    tetrachloroethylene 777.05
    eugenol 173.09
    triacetin 228.94
    span 80 157.4
    1,4-butanediol 167.3
    1,1-dichloroethane 791.07
    2-methyl-1-pentanol 176.27
    methyl formate 527.25
    2-methyl-1-butanol 178.63
    n-decane 4.18
    butyronitrile 334.87
    3,7-dimethyl-1-octanol 66.6
    1-chlorooctane 33.91
    1-chlorotetradecane 13.15
    n-nonane 3.85
    undecane 3.22
    tert-butylcyclohexane 13.42
    cyclooctane 4.81
    cyclopentanol 181.87
    tetrahydropyran 613.57
    tert-amyl methyl ether 195.31
    2,5,8-trioxanonane 457.87
    1-hexene 79.4
    2-isopropoxyethanol 351.51
    2,2,2-trifluoroethanol 212.35
    methyl butyrate 459.65

    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