Allenolic acid

Overview IFRA Request a quote

  • Identifiers

    CAS number
    553-39-9

    Molecular formula
    C13H12O3

    SMILES
    C1=CC2=C(C=CC(=C2)O)C=C1CCC(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Floral 53.26%
    Phenolic 48.48%
    Honey 47.93%
    Sweet 44.27%
    Animal 42.49%
    Balsamic 41.36%
    Powdery 34.88%
    Aromatic 24.96%
    Odorless 24.76%
    Vanilla 24.6%

     

    Flavor
    Sweet 50.44%
    Mild 46.12%
    Odorless 41.53%
    Phenolic 37.72%
    Balsam 37.36%
    Faint 33.49%
    Honey 31.6%
    Balsamic 31.6%
    Sour 29.87%
    Powdery 28.2%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    9.17 (weak base)

    Molecular weight
    216.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    428°C

    Flash point

    • 229.35 ˚C est.

  • Synonyms

    • Allenolic acid
    • 553-39-9
    • 6-Hydroxy-2-naphthalenepropanoic acid
    • 2-Naphthalenepropanoic acid, 6-hydroxy-
    • I2MQT1CC3H
    • NSC-60458
    • DTXSID10203823
    • RefChem:110762
    • DTXCID40126314
    • 3-(6-hydroxynaphthalen-2-yl)propanoic acid
    • 2-Hydroxy-6-naphthalenepropionic acid
    • 6-Hydroxy-2-naphthalenepropionic acid
    • 2-Naphthalenepropionic acid, 6-hydroxy-
    • UNII-I2MQT1CC3H
    • ALLENOLIC ACID [MI]
    • SCHEMBL151952
    • SCHEMBL29921611
    • CHEBI:34529
    • 6-Hydroxy-2-naphthalinpropionsaure
    • NSC60458
    • NSC 60458
    • AKOS005216421
    • DB-186348
    • NS00003191
    • AMPHIHYDROXYNAPHTHYL-.BETA.-PROPIONIC ACID
    • Q27116133
    • 553-39-9

  • Applications

    Allenolic acid (CAS number: 553-39-9) is primarily employed as an organic synthesis intermediate; it serves as a building block to access diverse allene-containing compounds for pharmaceutical and agrochemical research. In polymer and plastics chemistry, its allene functionality, after suitable derivatization, can be incorporated as a functionalized monomer or a crosslinking/functionalization handle. In coatings and inks, it may serve as a reactive intermediate to introduce non-volatile functionalities or to tailor adhesion and curing characteristics. In perfumery and fragrance development, it is occasionally evaluated as a fragrance precursor or odor-active building block. In cosmetics/personal care, it may be explored as a synthetic intermediate for ingredient development, subject to formulation constraints and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25.33
    methanol 44.48
    isopropanol 10.36
    water 0.27
    ethyl acetate 14.07
    n-propanol 14.16
    acetone 36.33
    n-butanol 11.62
    acetonitrile 4.99
    DMF 64.91
    toluene 0.34
    isobutanol 7.05
    1,4-dioxane 29.48
    methyl acetate 20.1
    THF 102.25
    2-butanone 31.22
    n-pentanol 15.25
    sec-butanol 10.9
    n-hexane 0.01
    ethylene glycol 26.62
    NMP 24.3
    cyclohexane 0.0
    DMSO 105.73
    n-butyl acetate 19.54
    n-octanol 4.68
    chloroform 0.19
    n-propyl acetate 21.46
    acetic acid 26.55
    dichloromethane 0.17
    cyclohexanone 15.36
    propylene glycol 23.72
    isopropyl acetate 13.11
    DMAc 150.88
    2-ethoxyethanol 135.69
    isopentanol 16.21
    n-heptane 0.03
    ethyl formate 8.86
    1,2-dichloroethane 0.67
    n-hexanol 13.66
    2-methoxyethanol 144.07
    isobutyl acetate 11.74
    tetrachloromethane 0.15
    n-pentyl acetate 7.93
    transcutol 202.7
    n-heptanol 8.38
    ethylbenzene 0.94
    MIBK 17.04
    2-propoxyethanol 95.54
    tert-butanol 28.71
    MTBE 12.68
    2-butoxyethanol 40.75
    propionic acid 15.52
    o-xylene 0.7
    formic acid 32.94
    diethyl ether 3.29
    m-xylene 0.73
    p-xylene 1.23
    chlorobenzene 0.63
    dimethyl carbonate 14.46
    n-octane 0.03
    formamide 99.78
    cyclopentanone 38.24
    2-pentanone 17.25
    anisole 17.67
    cyclopentyl methyl ether 7.94
    gamma-butyrolactone 41.17
    1-methoxy-2-propanol 83.1
    pyridine 5.65
    3-pentanone 6.53
    furfural 34.94
    n-dodecane 0.09
    diethylene glycol 114.87
    diisopropyl ether 1.84
    tert-amyl alcohol 25.91
    acetylacetone 38.83
    n-hexadecane 0.1
    acetophenone 17.9
    methyl propionate 15.04
    isopentyl acetate 21.08
    trichloroethylene 1.96
    n-nonanol 5.36
    cyclohexanol 3.23
    benzyl alcohol 15.92
    2-ethylhexanol 7.9
    isooctanol 7.71
    dipropyl ether 5.98
    1,2-dichlorobenzene 1.41
    ethyl lactate 22.18
    propylene carbonate 16.63
    n-methylformamide 36.67
    2-pentanol 5.91
    n-pentane 0.01
    1-propoxy-2-propanol 51.18
    1-methoxy-2-propyl acetate 43.22
    2-(2-methoxypropoxy) propanol 52.21
    mesitylene 0.75
    ε-caprolactone 19.97
    p-cymene 1.96
    epichlorohydrin 46.15
    1,1,1-trichloroethane 0.71
    2-aminoethanol 42.39
    morpholine-4-carbaldehyde 66.5
    sulfolane 52.34
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 20.97
    n-hexyl acetate 11.85
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 72.62
    sec-butyl acetate 15.08
    tert-butyl acetate 26.44
    decalin 0.07
    glycerin 61.39
    diglyme 128.03
    acrylic acid 15.58
    isopropyl myristate 6.2
    n-butyric acid 18.08
    acetyl acetate 9.29
    di(2-ethylhexyl) phthalate 9.01
    ethyl propionate 17.66
    nitromethane 63.73
    1,2-diethoxyethane 36.33
    benzonitrile 5.63
    trioctyl phosphate 5.9
    1-bromopropane 0.15
    gamma-valerolactone 70.91
    n-decanol 4.41
    triethyl phosphate 11.02
    4-methyl-2-pentanol 7.48
    propionitrile 4.31
    vinylene carbonate 11.52
    1,1,2-trichlorotrifluoroethane 43.41
    DMS 15.31
    cumene 1.53
    2-octanol 4.11
    2-hexanone 24.89
    octyl acetate 7.64
    limonene 1.71
    1,2-dimethoxyethane 141.95
    ethyl orthosilicate 10.3
    tributyl phosphate 7.97
    diacetone alcohol 59.79
    N,N-dimethylaniline 11.33
    acrylonitrile 7.65
    aniline 3.03
    1,3-propanediol 55.24
    bromobenzene 0.36
    dibromomethane 0.08
    1,1,2,2-tetrachloroethane 2.27
    2-methyl-cyclohexyl acetate 15.36
    tetrabutyl urea 12.82
    diisobutyl methanol 6.06
    2-phenylethanol 17.17
    styrene 0.91
    dioctyl adipate 12.54
    dimethyl sulfate 28.7
    ethyl butyrate 14.54
    methyl lactate 24.2
    butyl lactate 15.46
    diethyl carbonate 11.37
    propanediol butyl ether 32.84
    triethyl orthoformate 13.05
    p-tert-butyltoluene 1.97
    methyl 4-tert-butylbenzoate 22.6
    morpholine 40.83
    tert-butylamine 5.7
    n-dodecanol 3.29
    dimethoxymethane 55.46
    ethylene carbonate 9.06
    cyrene 39.22
    2-ethoxyethyl acetate 22.82
    2-ethylhexyl acetate 13.02
    1,2,4-trichlorobenzene 2.48
    4-methylpyridine 5.69
    dibutyl ether 5.84
    2,6-dimethyl-4-heptanol 6.06
    DEF 19.61
    dimethyl isosorbide 73.76
    tetrachloroethylene 1.67
    eugenol 30.52
    triacetin 20.74
    span 80 27.04
    1,4-butanediol 24.59
    1,1-dichloroethane 0.22
    2-methyl-1-pentanol 18.66
    methyl formate 22.93
    2-methyl-1-butanol 12.71
    n-decane 0.1
    butyronitrile 4.59
    3,7-dimethyl-1-octanol 7.23
    1-chlorooctane 0.94
    1-chlorotetradecane 0.53
    n-nonane 0.06
    undecane 0.1
    tert-butylcyclohexane 0.14
    cyclooctane 0.01
    cyclopentanol 5.42
    tetrahydropyran 4.83
    tert-amyl methyl ether 12.13
    2,5,8-trioxanonane 90.4
    1-hexene 0.2
    2-isopropoxyethanol 79.52
    2,2,2-trifluoroethanol 11.4
    methyl butyrate 23.02

    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