Retinal

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  • Identifiers

    CAS number
    116-31-4

    Molecular formula
    C20H28O

    SMILES
    CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Woody 70.1%
    Sweet 65.44%
    Floral 60.83%
    Fruity 56.7%
    Berry 45.29%
    Tropical 45.13%
    Balsamic 43.12%
    Powdery 43.0%
    Violet 38.33%
    Oily 35.11%

     

    Flavor
    Balsam 33.41%
    Spicy 29.89%
    Sweet 29.11%
    Balsamic 27.69%
    Oriental 25.12%
    Woody 23.15%
    Herbal 22.06%
    Diterpene 21.18%
    Low 21.13%
    Wood 21.01%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    6.2

    pKa est.
    7.61 (neutral)

    Molecular weight
    284.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    373°C

    Melting point expt.

    • 63 °C

    Flash point

    • 175.46 ˚C est.

  • Synonyms

    • all-trans-Retinal
    • retinal
    • 116-31-4
    • trans-Retinal
    • retinaldehyde
    • vitamin A aldehyde
    • retinene
    • axerophthal
    • all-E-Retinal
    • E-Retinal
    • Retinene 1
    • all-trans-Retinaldehyde
    • Vitamin A1 aldehyde
    • all-trans-Vitamin A aldehyde
    • all-trans-Retinene
    • Retinyl aldehyde
    • Retinal, all-trans
    • (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal
    • (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
    • DTXSID5025998
    • CHEBI:17898
    • RR725D715M
    • NSC626581
    • NSC-122757
    • NSC-626581
    • DTXCID205998
    • NSC122757
    • 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-Nonatetraenal
    • 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal
    • CHEBI:15035
    • Retinyl Aldehydde
    • All trans retinal
    • Aldehydde, Retinyl
    • 11 cis Retinal
    • 11 trans Retinal
    • Aldehyde, Vitamin A
    • RefChem:879480
    • 204-135-8
    • all trans-Retinal
    • all-trans retinal
    • Retinal, all-trans-
    • trans-Vitamin A aldehyde
    • MFCD00001550
    • Retinaldehyde (VAN)
    • TOCOPHEROL, ALPHA
    • EINECS 204-135-8
    • NSC 122757
    • NSC 626581
    • BRN 1914183
    • retinaldehyd
    • retinylaldehyde
    • Retinin
    • epsilon-Retinal
    • UNII-RR725D715M
    • Retinene1
    • retinal all-trans
    • all-trans Retinal-14,15-13C2
    • all-epsilon-Retinal
    • RETINOL_met011
    • RETINAL [MI]
    • RETINAL TRANS-ISOMER
    • SCHEMBL22046
    • 4-07-00-01253 (Beilstein Handbook Reference)
    • CHEMBL81379
    • RETINALDEHYD [WHO-DD]
    • RETINALDEHYDE [MART.]
    • SCHEMBL106993
    • GTPL2350
    • orb1301950
    • SCHEMBL1718196
    • Retinaldehyde,Vitamin A aldehyde
    • MSK2069
    • 2g79
    • NSC20811
    • Tox21_201005
    • all trans-Retinal, powder, >=98%
    • BDBM50553255
    • LMPR01090002
    • NSC-20811
    • NSC122756
    • s6132
    • AKOS024463375
    • CS-W004500
    • DS-8008
    • EBC-255060
    • FR31755
    • HY-W004500
    • NCGC00090821-02
    • NCGC00090821-03
    • NCGC00090821-04
    • NCGC00090821-05
    • NCGC00090821-06
    • NCGC00090821-07
    • NCGC00258558-01
    • CAS-116-31-4
    • LS-14807
    • Retinaldehyde;Vitamin A aldehyde;Retinene
    • SY066145
    • NS00015353
    • C00376
    • F20593
    • M02447
    • EN300-6493898
    • F863156
    • BRD-K79884267-001-01-4
    • Q28529715
    • Z2315585275
    • 2,4,6,8-Nonatetraenal, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-
    • 2,6,8-Nonatetraenal, 3,7-dimethyl-9-(2,6,6-trimethyl-1- cyclohexen-1-yl)-, (all-E)-
    • 2,6,8-Nonatetraenal, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-
    • InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13
    • 116-31-4

  • Applications

    Retinal (CAS 116-31-4) is used as an intermediate in the synthesis of retinoid-related compounds for cosmetics and pharmaceutical research; in cosmetics and personal care, it may be employed as a retinoid-active ingredient; in industrial manufacturing, it serves as a chemical intermediate for preparing other aldehydes and retinoids; in fragrance and perfumery, it can be used as a component or precursor in fragrance synthesis; and in chemical research, it is evaluated for potential use as a reactive aldehyde in synthetic routes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 92.4
    methanol 68.37
    isopropanol 37.53
    water 0.02
    ethyl acetate 113.31
    n-propanol 79.64
    acetone 40.44
    n-butanol 90.74
    acetonitrile 22.15
    DMF 49.55
    toluene 166.75
    isobutanol 41.01
    1,4-dioxane 216.04
    methyl acetate 52.6
    THF 380.53
    2-butanone 95.32
    n-pentanol 70.32
    sec-butanol 55.24
    n-hexane 18.67
    ethylene glycol 1.36
    NMP 58.84
    cyclohexane 29.64
    DMSO 22.6
    n-butyl acetate 129.9
    n-octanol 24.73
    chloroform 288.35
    n-propyl acetate 82.11
    acetic acid 17.82
    dichloromethane 242.33
    cyclohexanone 148.3
    propylene glycol 5.86
    isopropyl acetate 84.38
    DMAc 86.42
    2-ethoxyethanol 70.13
    isopentanol 67.24
    n-heptane 15.56
    ethyl formate 33.78
    1,2-dichloroethane 139.75
    n-hexanol 99.9
    2-methoxyethanol 78.37
    isobutyl acetate 71.96
    tetrachloromethane 27.83
    n-pentyl acetate 67.45
    transcutol 458.59
    n-heptanol 36.09
    ethylbenzene 81.85
    MIBK 78.33
    2-propoxyethanol 133.19
    tert-butanol 42.36
    MTBE 114.73
    2-butoxyethanol 71.09
    propionic acid 17.07
    o-xylene 71.46
    formic acid 5.54
    diethyl ether 212.17
    m-xylene 101.28
    p-xylene 79.56
    chlorobenzene 105.16
    dimethyl carbonate 15.68
    n-octane 4.57
    formamide 9.65
    cyclopentanone 117.02
    2-pentanone 100.27
    anisole 144.56
    cyclopentyl methyl ether 157.4
    gamma-butyrolactone 79.86
    1-methoxy-2-propanol 70.27
    pyridine 179.4
    3-pentanone 78.07
    furfural 83.26
    n-dodecane 2.71
    diethylene glycol 33.55
    diisopropyl ether 49.68
    tert-amyl alcohol 52.74
    acetylacetone 69.69
    n-hexadecane 3.3
    acetophenone 96.29
    methyl propionate 63.08
    isopentyl acetate 134.71
    trichloroethylene 227.57
    n-nonanol 28.69
    cyclohexanol 59.66
    benzyl alcohol 62.92
    2-ethylhexanol 70.26
    isooctanol 34.45
    dipropyl ether 132.9
    1,2-dichlorobenzene 95.54
    ethyl lactate 24.95
    propylene carbonate 51.11
    n-methylformamide 20.44
    2-pentanol 50.04
    n-pentane 14.88
    1-propoxy-2-propanol 105.33
    1-methoxy-2-propyl acetate 147.46
    2-(2-methoxypropoxy) propanol 98.83
    mesitylene 56.29
    ε-caprolactone 128.69
    p-cymene 49.45
    epichlorohydrin 177.34
    1,1,1-trichloroethane 105.5
    2-aminoethanol 10.38
    morpholine-4-carbaldehyde 103.93
    sulfolane 62.16
    2,2,4-trimethylpentane 8.95
    2-methyltetrahydrofuran 235.07
    n-hexyl acetate 82.22
    isooctane 7.77
    2-(2-butoxyethoxy)ethanol 126.41
    sec-butyl acetate 85.41
    tert-butyl acetate 101.56
    decalin 17.04
    glycerin 7.24
    diglyme 230.98
    acrylic acid 9.95
    isopropyl myristate 40.75
    n-butyric acid 56.8
    acetyl acetate 46.6
    di(2-ethylhexyl) phthalate 39.43
    ethyl propionate 78.69
    nitromethane 27.12
    1,2-diethoxyethane 222.38
    benzonitrile 61.17
    trioctyl phosphate 20.63
    1-bromopropane 138.92
    gamma-valerolactone 167.36
    n-decanol 21.32
    triethyl phosphate 48.1
    4-methyl-2-pentanol 33.75
    propionitrile 42.85
    vinylene carbonate 46.93
    1,1,2-trichlorotrifluoroethane 53.65
    DMS 49.87
    cumene 54.29
    2-octanol 20.33
    2-hexanone 92.95
    octyl acetate 44.71
    limonene 65.6
    1,2-dimethoxyethane 179.61
    ethyl orthosilicate 57.14
    tributyl phosphate 28.87
    diacetone alcohol 67.74
    N,N-dimethylaniline 97.89
    acrylonitrile 33.19
    aniline 80.55
    1,3-propanediol 25.59
    bromobenzene 123.23
    dibromomethane 165.34
    1,1,2,2-tetrachloroethane 181.51
    2-methyl-cyclohexyl acetate 110.85
    tetrabutyl urea 39.24
    diisobutyl methanol 38.85
    2-phenylethanol 101.54
    styrene 89.3
    dioctyl adipate 63.37
    dimethyl sulfate 16.15
    ethyl butyrate 117.07
    methyl lactate 15.27
    butyl lactate 42.01
    diethyl carbonate 62.15
    propanediol butyl ether 37.47
    triethyl orthoformate 91.18
    p-tert-butyltoluene 48.81
    methyl 4-tert-butylbenzoate 84.7
    morpholine 276.94
    tert-butylamine 36.83
    n-dodecanol 16.13
    dimethoxymethane 97.05
    ethylene carbonate 39.96
    cyrene 66.94
    2-ethoxyethyl acetate 108.7
    2-ethylhexyl acetate 118.63
    1,2,4-trichlorobenzene 104.54
    4-methylpyridine 177.1
    dibutyl ether 65.69
    2,6-dimethyl-4-heptanol 38.85
    DEF 100.84
    dimethyl isosorbide 196.8
    tetrachloroethylene 95.3
    eugenol 75.95
    triacetin 76.84
    span 80 74.1
    1,4-butanediol 8.83
    1,1-dichloroethane 105.9
    2-methyl-1-pentanol 74.05
    methyl formate 12.18
    2-methyl-1-butanol 67.12
    n-decane 5.87
    butyronitrile 74.66
    3,7-dimethyl-1-octanol 39.21
    1-chlorooctane 28.58
    1-chlorotetradecane 10.52
    n-nonane 5.14
    undecane 3.81
    tert-butylcyclohexane 16.6
    cyclooctane 10.41
    cyclopentanol 34.88
    tetrahydropyran 320.61
    tert-amyl methyl ether 95.37
    2,5,8-trioxanonane 154.58
    1-hexene 78.77
    2-isopropoxyethanol 58.0
    2,2,2-trifluoroethanol 3.97
    methyl butyrate 90.86

    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