Dihydrocaffeic Acid

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  • Identifiers

    CAS number
    1078-61-1

    Molecular formula
    C9H10O4

    SMILES
    C1=CC(=C(C=C1CCC(=O)O)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 66.51%
    Phenolic 45.89%
    Balsamic 29.0%
    Vanilla 28.7%
    Burnt 28.45%
    Savory 24.96%
    Milky 24.65%
    Smoky 23.31%
    Creamy 21.89%
    Spicy 20.41%

     

    Flavor
    Odorless 54.08%
    Mild 50.08%
    Phenolic 45.24%
    Sweet 35.52%
    Sour 34.04%
    Faint 32.07%
    Creamy 25.71%
    Very mild 25.21%
    Balsamic 24.98%
    Milky 24.76%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.5

    pKa est.
    9.22 (weak base)

    Molecular weight
    182.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    372°C

    Melting point expt.

    • 136 °C

    Flash point

    • 198.37 ˚C est.

    Solubility expt.

    • 428 mg/mL

  • Synonyms

    • Dihydrocaffeic acid
    • 1078-61-1
    • 3,4-Dihydroxyphenylpropionic acid
    • Benzenepropanoic acid, 3,4-dihydroxy-
    • 3,4-Dihydroxybenzenepropanoic acid
    • Hydrocinnamic acid, 3,4-dihydroxy-
    • MSW0228VUB
    • DTXSID40221919
    • RefChem:486243
    • DTXCID20144410
    • 3-(3,4-Dihydroxyphenyl)propionic acid
    • 3-(3,4-Dihydroxyphenyl)propanoic acid
    • 3,4-Dihydroxyhydrocinnamic acid
    • Hydrocaffeic acid
    • 3,4-Dihydroxybenzenepropionic acid
    • 3,4-Dihydroxy-benzenepropanoic acid
    • HYKOP
    • MFCD00002776
    • Hydrocaffeate
    • 3,4-Dihydroxydihydrocinnamic acid
    • 3,4-dihydroxyhydrocinnamate
    • NSC624007
    • NSC 624007
    • NSC-407275
    • NSC-624007
    • 71693-95-3
    • 3,4-Dihydroxy-beta-phenylpropionic acid
    • 3-(3,4-dihydroxyphenyl) propionic acid
    • 3,4-Dihydroxyphenylpropanoate
    • Dihydrocafeate
    • Dihydrocaffeate
    • 3,4-Dihydroxy-benzenepropanoic acid; 3,4-Dihydroxyhydrocinnamic acid; 3-(3,4-Dihydroxyphenyl)propanoic acid; Hydrocaffeic acid
    • EINECS 214-083-8
    • NSC 407275
    • BRN 2213449
    • 3-(3,4-DIHYDROXYPHENYL)PROPIONICACID
    • bmse000680
    • UNII-MSW0228VUB
    • 3,4-Dihydroxydihydrocinnamate
    • 3,4-Dihydroxyphenylpropionate
    • 3-10-00-01517 (Beilstein Handbook Reference)
    • SCHEMBL245530
    • 3,4-Dihydroxybenzenepropionate
    • CHEMBL136927
    • cid_348154
    • orb1310516
    • SCHEMBL1707952
    • Hydrocinnamic acid,4-dihydroxy-
    • SCHEMBL29351390
    • BDBM41957
    • CHEBI:48400
    • 3,4-Dihydroxy-b-phenylpropionate
    • 3,4-dihydroxyhydro cinnamic acid
    • 3,4-HPA
    • 3-(3,4-Dihydroxyphenyl)propionate
    • BB_NC-02271
    • HY-N2406
    • 3,4-Dihydroxy-beta-phenylpropionate
    • BBL027403
    • EBC-24059
    • NSC407275
    • s6338
    • SBB068270
    • STL377912
    • 3,4-Dihydroxy-b-phenylpropionic acid
    • AKOS015856196
    • MSK70005-100M
    • 3,4-Dihydroxyhydrocinnamic acid, 98%
    • FD64883
    • 3 pound not4-Dihydroxyhydrocinnamic acid
    • 3-(3,4-dihydroxyphenyl)-propionic acid
    • AC-34200
    • AS-63093
    • ST088603
    • SY101000
    • 3-(3,4-Dihydroxyphenyl)propanoic acid #
    • 3-[3,4-bis(oxidanyl)phenyl]propanoic acid
    • DB-040792
    • propanoic acid, 3-(3,4-dihydroxyphenyl)-
    • CS-0022607
    • D5901
    • NS00014665
    • 3,4-dihydroxy-(6CI,7CI,8CI)Hydrocinnamate
    • A50643
    • EN300-111272
    • 3,4-dihydroxy-(6CI,7CI,8CI)Hydrocinnamic acid
    • 3,4-DIHYDROXY-.BETA.-PHENYLPROPIONIC ACID
    • F544552
    • BF0C7A6D-A5FC-4B39-819E-5ECC037C0C39
    • Q10395580
    • Z1255449981
    • 3-(3,4-Dihydroxyphenyl)propionic acid Solution in Methanol, 100ug/mL
    • InChI=1/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13
    • 1078-61-1

  • Applications

    Dihydrocaffeic acid (CAS 1078-61-1) is used as an antioxidant and stabilizer in cosmetic and personal care formulations; serves as a building block or intermediate for fragrance materials and aroma compounds; acts as a stabilizer and antioxidant in polymer systems, coatings, and printing inks; functions as an intermediate in pharmaceutical synthesis or other organic compounds; and is being explored for applications in plastics and related coatings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 30.8
    methanol 52.92
    isopropanol 22.8
    water 4.78
    ethyl acetate 12.33
    n-propanol 11.61
    acetone 96.86
    n-butanol 12.56
    acetonitrile 4.01
    DMF 93.53
    toluene 2.69
    isobutanol 9.28
    1,4-dioxane 23.25
    methyl acetate 12.84
    THF 162.74
    2-butanone 22.28
    n-pentanol 12.82
    sec-butanol 14.62
    n-hexane 0.3
    ethylene glycol 52.58
    NMP 68.18
    cyclohexane 0.19
    DMSO 89.36
    n-butyl acetate 10.89
    n-octanol 10.7
    chloroform 0.25
    n-propyl acetate 9.81
    acetic acid 26.88
    dichloromethane 0.33
    cyclohexanone 18.6
    propylene glycol 30.66
    isopropyl acetate 14.14
    DMAc 167.85
    2-ethoxyethanol 110.25
    isopentanol 25.41
    n-heptane 0.9
    ethyl formate 12.1
    1,2-dichloroethane 0.87
    n-hexanol 21.76
    2-methoxyethanol 139.34
    isobutyl acetate 3.75
    tetrachloromethane 0.47
    n-pentyl acetate 8.56
    transcutol 59.67
    n-heptanol 16.53
    ethylbenzene 2.93
    MIBK 24.51
    2-propoxyethanol 73.06
    tert-butanol 110.23
    MTBE 23.78
    2-butoxyethanol 40.85
    propionic acid 12.61
    o-xylene 4.66
    formic acid 73.49
    diethyl ether 6.24
    m-xylene 4.88
    p-xylene 3.12
    chlorobenzene 0.85
    dimethyl carbonate 13.75
    n-octane 0.59
    formamide 120.06
    cyclopentanone 52.27
    2-pentanone 29.74
    anisole 13.03
    cyclopentyl methyl ether 21.9
    gamma-butyrolactone 56.23
    1-methoxy-2-propanol 86.08
    pyridine 5.52
    3-pentanone 9.41
    furfural 31.0
    n-dodecane 0.56
    diethylene glycol 95.15
    diisopropyl ether 5.64
    tert-amyl alcohol 63.01
    acetylacetone 43.34
    n-hexadecane 0.61
    acetophenone 15.31
    methyl propionate 14.13
    isopentyl acetate 12.04
    trichloroethylene 1.51
    n-nonanol 11.26
    cyclohexanol 10.56
    benzyl alcohol 15.11
    2-ethylhexanol 12.02
    isooctanol 13.34
    dipropyl ether 9.32
    1,2-dichlorobenzene 1.47
    ethyl lactate 16.8
    propylene carbonate 17.82
    n-methylformamide 51.55
    2-pentanol 14.62
    n-pentane 0.18
    1-propoxy-2-propanol 42.58
    1-methoxy-2-propyl acetate 26.35
    2-(2-methoxypropoxy) propanol 42.22
    mesitylene 4.25
    ε-caprolactone 19.86
    p-cymene 4.33
    epichlorohydrin 30.89
    1,1,1-trichloroethane 1.29
    2-aminoethanol 58.72
    morpholine-4-carbaldehyde 68.88
    sulfolane 71.62
    2,2,4-trimethylpentane 0.53
    2-methyltetrahydrofuran 39.48
    n-hexyl acetate 11.12
    isooctane 0.62
    2-(2-butoxyethoxy)ethanol 48.72
    sec-butyl acetate 7.83
    tert-butyl acetate 28.03
    decalin 0.51
    glycerin 74.89
    diglyme 72.87
    acrylic acid 13.43
    isopropyl myristate 7.28
    n-butyric acid 16.32
    acetyl acetate 8.61
    di(2-ethylhexyl) phthalate 9.5
    ethyl propionate 10.49
    nitromethane 49.34
    1,2-diethoxyethane 14.41
    benzonitrile 4.69
    trioctyl phosphate 8.37
    1-bromopropane 0.42
    gamma-valerolactone 59.9
    n-decanol 9.6
    triethyl phosphate 8.63
    4-methyl-2-pentanol 16.63
    propionitrile 3.21
    vinylene carbonate 10.66
    1,1,2-trichlorotrifluoroethane 31.31
    DMS 9.0
    cumene 3.31
    2-octanol 9.31
    2-hexanone 13.08
    octyl acetate 10.03
    limonene 5.33
    1,2-dimethoxyethane 88.42
    ethyl orthosilicate 8.24
    tributyl phosphate 7.42
    diacetone alcohol 74.66
    N,N-dimethylaniline 13.67
    acrylonitrile 5.2
    aniline 5.3
    1,3-propanediol 64.34
    bromobenzene 0.64
    dibromomethane 0.2
    1,1,2,2-tetrachloroethane 2.08
    2-methyl-cyclohexyl acetate 11.33
    tetrabutyl urea 15.42
    diisobutyl methanol 10.81
    2-phenylethanol 17.72
    styrene 2.33
    dioctyl adipate 11.11
    dimethyl sulfate 31.44
    ethyl butyrate 10.52
    methyl lactate 27.89
    butyl lactate 12.21
    diethyl carbonate 6.62
    propanediol butyl ether 29.78
    triethyl orthoformate 9.15
    p-tert-butyltoluene 4.73
    methyl 4-tert-butylbenzoate 25.13
    morpholine 33.1
    tert-butylamine 25.79
    n-dodecanol 7.34
    dimethoxymethane 63.22
    ethylene carbonate 8.61
    cyrene 43.95
    2-ethoxyethyl acetate 14.3
    2-ethylhexyl acetate 7.27
    1,2,4-trichlorobenzene 2.02
    4-methylpyridine 8.0
    dibutyl ether 5.81
    2,6-dimethyl-4-heptanol 10.81
    DEF 30.62
    dimethyl isosorbide 60.5
    tetrachloroethylene 2.07
    eugenol 27.51
    triacetin 14.04
    span 80 25.26
    1,4-butanediol 37.37
    1,1-dichloroethane 0.57
    2-methyl-1-pentanol 18.17
    methyl formate 40.09
    2-methyl-1-butanol 16.21
    n-decane 0.8
    butyronitrile 4.48
    3,7-dimethyl-1-octanol 11.33
    1-chlorooctane 2.49
    1-chlorotetradecane 1.46
    n-nonane 0.68
    undecane 0.67
    tert-butylcyclohexane 0.63
    cyclooctane 0.25
    cyclopentanol 17.26
    tetrahydropyran 7.62
    tert-amyl methyl ether 21.19
    2,5,8-trioxanonane 65.99
    1-hexene 1.2
    2-isopropoxyethanol 61.55
    2,2,2-trifluoroethanol 18.05
    methyl butyrate 14.64

    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