(S)-(-)-Citronellal

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  • Identifiers

    CAS number
    5949-05-3

    Molecular formula
    C10H18O

    SMILES
    C[C@@H](CCC=C(C)C)CC=O

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Green 81.95%
    Floral 79.98%
    Citrus 78.31%
    Fresh 69.04%
    Aldehydic 68.4%
    Sweet 61.76%
    Waxy 59.46%
    Rose 57.26%
    Lemon 54.65%
    Melon 45.53%

     

    Flavor
    Floral 77.73%
    Citrus 73.01%
    Sweet 69.29%
    Waxy 64.32%
    Green 59.37%
    Rose 57.84%
    Aldehydic 52.95%
    Lemon 51.13%
    Herbal 47.67%
    Fresh 47.52%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    8.58 (weak base)

    Molecular weight
    154.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    202°C

    Flash point

    • 79.16 ˚C est.

  • Synonyms

    • (-)-Citronellal
    • (S)-(-)-Citronellal
    • 5949-05-3
    • (3S)-3,7-dimethyloct-6-enal
    • (S)-3,7-Dimethyloct-6-enal
    • (S)-citronellal
    • (3S)-3,7-dimethyl-6-octenal
    • (S)-3,7-Dimethyl-6-octenal
    • (3S)-(-)-Citronellal
    • 6-Octenal, 3,7-dimethyl-, (3S)-
    • (S)-(-)-3,7-Dimethyl-6-octenal
    • CHEBI:368
    • DTXSID2044476
    • MFCD00075588
    • DTXCID0024476
    • (S)?-?(-?)?-?Citronellal
    • EINECS 227-707-9
    • 6-Octenal, 3,7-dimethyl-, (S)-
    • (-)citronellal
    • (-) citronellal
    • (-)-itronellal
    • (S)-(-)-itronellal
    • (S)-(?)-Citronellal
    • 3(S)-CITRONELAL
    • (S)-( ndash )-Citronellal
    • SCHEMBL726161
    • CHEMBL2426622
    • (S)-(-)-Citronellal, 96%
    • (S)-3,7-dimethyloct-6-en al
    • Tox21_303980
    • s6164
    • AKOS028109019
    • HY-111664A
    • LMPR0102010011
    • NCGC00357204-01
    • AS-56689
    • DA-48552
    • CAS-5949-05-3
    • CS-0101815
    • NS00082666
    • D89409
    • EN300-175192
    • Q27105293
    • (-)-Citronellal, purum, >=98.0% (sum of enantiomers, GC)
    • 227-707-9

  • Applications

    (S)-(-)-Citronellal (CAS 5949-05-3) is a chiral monoterpenoid aldehyde with a lemon-citrus aroma that is widely used as a fragrance ingredient in perfumery and cosmetic formulations, delivering fresh citrus notes. It is commonly employed as a key intermediate or building block for the synthesis of other fragrance materials (for example citronellol and related monoterpenoids) in industrial fragrance manufacturing. It may be used in household products to impart citrus scents. In flavor applications, it can be evaluated as a flavor ingredient in regulated, promotion-compliant uses. Additionally, it serves as a starting material for stereoselective syntheses of chiral aroma compounds, enabling downstream production of fragrance and flavor ingredients in chemical manufacturing. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1535.18
    methanol 1241.46
    isopropanol 1265.05
    water 0.71
    ethyl acetate 664.25
    n-propanol 1071.1
    acetone 786.79
    n-butanol 1145.73
    acetonitrile 661.53
    DMF 454.8
    toluene 313.79
    isobutanol 711.92
    1,4-dioxane 1324.5
    methyl acetate 483.07
    THF 1525.92
    2-butanone 641.64
    n-pentanol 654.0
    sec-butanol 868.6
    n-hexane 314.48
    ethylene glycol 127.97
    NMP 384.46
    cyclohexane 375.72
    DMSO 446.22
    n-butyl acetate 695.65
    n-octanol 308.05
    chloroform 1601.94
    n-propyl acetate 401.84
    acetic acid 615.15
    dichloromethane 1004.5
    cyclohexanone 862.9
    propylene glycol 300.82
    isopropyl acetate 369.73
    DMAc 317.65
    2-ethoxyethanol 537.96
    isopentanol 804.72
    n-heptane 222.71
    ethyl formate 362.89
    1,2-dichloroethane 561.77
    n-hexanol 1073.92
    2-methoxyethanol 868.44
    isobutyl acetate 273.16
    tetrachloromethane 302.95
    n-pentyl acetate 310.79
    transcutol 1808.0
    n-heptanol 342.54
    ethylbenzene 184.97
    MIBK 326.93
    2-propoxyethanol 931.07
    tert-butanol 1301.99
    MTBE 811.44
    2-butoxyethanol 439.55
    propionic acid 482.0
    o-xylene 184.64
    formic acid 141.22
    diethyl ether 913.85
    m-xylene 229.93
    p-xylene 230.04
    chlorobenzene 358.15
    dimethyl carbonate 77.44
    n-octane 59.62
    formamide 147.7
    cyclopentanone 687.41
    2-pentanone 592.73
    anisole 307.64
    cyclopentyl methyl ether 684.34
    gamma-butyrolactone 629.68
    1-methoxy-2-propanol 693.27
    pyridine 747.39
    3-pentanone 327.96
    furfural 569.71
    n-dodecane 33.56
    diethylene glycol 439.27
    diisopropyl ether 236.29
    tert-amyl alcohol 786.0
    acetylacetone 389.36
    n-hexadecane 37.91
    acetophenone 246.23
    methyl propionate 320.22
    isopentyl acetate 580.25
    trichloroethylene 1030.39
    n-nonanol 262.15
    cyclohexanol 821.27
    benzyl alcohol 280.76
    2-ethylhexanol 541.35
    isooctanol 259.52
    dipropyl ether 641.87
    1,2-dichlorobenzene 286.66
    ethyl lactate 161.65
    propylene carbonate 414.75
    n-methylformamide 272.68
    2-pentanol 721.74
    n-pentane 246.99
    1-propoxy-2-propanol 768.16
    1-methoxy-2-propyl acetate 483.09
    2-(2-methoxypropoxy) propanol 371.91
    mesitylene 149.85
    ε-caprolactone 704.71
    p-cymene 165.12
    epichlorohydrin 775.7
    1,1,1-trichloroethane 729.34
    2-aminoethanol 377.11
    morpholine-4-carbaldehyde 575.86
    sulfolane 515.14
    2,2,4-trimethylpentane 76.88
    2-methyltetrahydrofuran 1211.66
    n-hexyl acetate 449.81
    isooctane 76.8
    2-(2-butoxyethoxy)ethanol 562.1
    sec-butyl acetate 281.33
    tert-butyl acetate 386.94
    decalin 108.72
    glycerin 270.0
    diglyme 887.8
    acrylic acid 305.64
    isopropyl myristate 171.68
    n-butyric acid 908.5
    acetyl acetate 280.95
    di(2-ethylhexyl) phthalate 158.42
    ethyl propionate 291.7
    nitromethane 527.87
    1,2-diethoxyethane 626.3
    benzonitrile 418.75
    trioctyl phosphate 114.64
    1-bromopropane 583.22
    gamma-valerolactone 910.52
    n-decanol 188.66
    triethyl phosphate 151.45
    4-methyl-2-pentanol 350.35
    propionitrile 579.66
    vinylene carbonate 363.13
    1,1,2-trichlorotrifluoroethane 528.59
    DMS 214.78
    cumene 134.96
    2-octanol 222.49
    2-hexanone 468.17
    octyl acetate 203.24
    limonene 297.71
    1,2-dimethoxyethane 824.3
    ethyl orthosilicate 165.19
    tributyl phosphate 148.74
    diacetone alcohol 409.82
    N,N-dimethylaniline 195.0
    acrylonitrile 468.5
    aniline 402.02
    1,3-propanediol 564.76
    bromobenzene 350.1
    dibromomethane 823.13
    1,1,2,2-tetrachloroethane 874.19
    2-methyl-cyclohexyl acetate 318.22
    tetrabutyl urea 167.66
    diisobutyl methanol 296.35
    2-phenylethanol 364.49
    styrene 223.08
    dioctyl adipate 230.36
    dimethyl sulfate 95.93
    ethyl butyrate 434.09
    methyl lactate 153.73
    butyl lactate 245.06
    diethyl carbonate 248.63
    propanediol butyl ether 404.63
    triethyl orthoformate 307.63
    p-tert-butyltoluene 166.03
    methyl 4-tert-butylbenzoate 244.11
    morpholine 1651.37
    tert-butylamine 906.89
    n-dodecanol 141.28
    dimethoxymethane 361.2
    ethylene carbonate 336.29
    cyrene 245.58
    2-ethoxyethyl acetate 360.02
    2-ethylhexyl acetate 444.94
    1,2,4-trichlorobenzene 323.24
    4-methylpyridine 679.89
    dibutyl ether 421.19
    2,6-dimethyl-4-heptanol 296.35
    DEF 416.47
    dimethyl isosorbide 512.53
    tetrachloroethylene 569.63
    eugenol 243.71
    triacetin 329.36
    span 80 398.61
    1,4-butanediol 197.97
    1,1-dichloroethane 795.23
    2-methyl-1-pentanol 447.7
    methyl formate 169.01
    2-methyl-1-butanol 652.76
    n-decane 65.24
    butyronitrile 830.95
    3,7-dimethyl-1-octanol 316.49
    1-chlorooctane 200.41
    1-chlorotetradecane 73.97
    n-nonane 72.07
    undecane 44.6
    tert-butylcyclohexane 104.23
    cyclooctane 104.77
    cyclopentanol 653.5
    tetrahydropyran 1675.57
    tert-amyl methyl ether 472.5
    2,5,8-trioxanonane 546.47
    1-hexene 690.79
    2-isopropoxyethanol 376.67
    2,2,2-trifluoroethanol 122.22
    methyl butyrate 408.72

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.41 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.077 %
Category 2
Products applied to the axillae
 0.16 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.077 %
Category 3
Products applied to the face/body using fingertips
 0.026 % Category 8
Products with significant anogenital exposure
 0.017 %
Category 4
Products related to fine fragrance
 0.49 % Category 9
Products with body and hand exposure, primarily rinse off
 1.4 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.33 % Category 10A
Household care products with mostly hand contact
 1.4 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.051 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 2.3 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.1 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.017 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.017 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.017 %
Category 6
Products with oral and lip exposure
 0.82 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction