Phellandral

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  • Identifiers

    CAS number
    21391-98-0

    Molecular formula
    C10H16O

    SMILES
    CC(C)C1CCC(=CC1)C=O

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1273.0
    • Carbowax: 1722.25

  • Odor profile

    Green 78.66%
    Herbal 72.64%
    Spicy 64.18%
    Fresh 53.47%
    Aldehydic 52.19%
    Woody 50.66%
    Fatty 46.08%
    Mint 44.65%
    Citrus 41.65%
    Leafy 39.89%

    Scent© AI

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    8.82 (weak base)

    Molecular weight
    152.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    216°C

    Flash point est.
    91.3 ˚C

  • Synonyms

    • Phellandral
    • 21391-98-0
    • p-menth-1-en-7-al
    • 4-Isopropylcyclohexenecarbaldehyde
    • 4-propan-2-ylcyclohexene-1-carbaldehyde
    • (S)-Phellandral
    • O55U5SW7ZR
    • 1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)-
    • 4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde
    • EINECS 244-355-1
    • 4-PROPAN-2-YLCYCLOHEXENE-1-CARBOXALDEHYDE
    • 4-(1-METHYLETHYL)-1-CYCLOHEXENE-1-CARBOXALDEHYDE
    • 4-[1-Methylethyl]-1-cyclohexene-1-carboxaldehyde
    • UNII-O55U5SW7ZR
    • SCHEMBL220029
    • DTXSID50871323
    • CHEBI:167401
    • 4-Isopropyl-1-cyclohexene-1-carbaldehyde
    • NS00050435
    • EN300-2918380
    • Q27285352
    • Z1511742698

  • Applications

    Phellandral (CAS 21391-98-0) is a terpenic aldehyde with a fresh green note used mainly in fragrance formulation to lift top notes and tune citrus–herbal facets in fine fragrance, deodorants, cleaners, and personal care; in flavor applications at trace levels as a supporting aroma for minty/pine/citrus profiles (subject to local regulations); as a GC-MS/GC-O reference standard for essential-oil identification, authentication, and adulteration detection, as well as for sensory training; as an aldehyde building block in organic synthesis to make oximes/Schiff bases, the corresponding alcohol (via reduction), and other functionalized derivatives for structure–odor studies; and in R&D on oxidation stability, encapsulation, and biological screening (e.g., antimicrobial or insect-repellent activity), with safe handling recommended for a volatile, oxygen-sensitive compound (store tightly closed, cool, protected from light) and use within applicable safety assessments and limits.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 669.67
    methanol 573.54
    isopropanol 471.91
    water 0.37
    ethyl acetate 1629.2
    n-propanol 638.19
    acetone 1507.35
    n-butanol 597.39
    acetonitrile 1138.15
    DMF 1142.59
    toluene 812.23
    isobutanol 403.66
    1,4-dioxane 1591.81
    methyl acetate 1092.24
    THF 2099.99
    2-butanone 1417.08
    n-pentanol 334.48
    sec-butanol 427.9
    n-hexane 89.36
    ethylene glycol 97.78
    NMP 1419.41
    cyclohexane 173.45
    DMSO 1570.89
    n-butyl acetate 1099.41
    n-octanol 136.82
    chloroform 2738.78
    n-propyl acetate 786.11
    acetic acid 681.85
    dichloromethane 2715.54
    cyclohexanone 1721.95
    propylene glycol 158.16
    isopropyl acetate 784.51
    DMAc 769.11
    2-ethoxyethanol 532.05
    isopentanol 532.72
    n-heptane 41.85
    ethyl formate 677.71
    1,2-dichloroethane 2088.12
    n-hexanol 414.16
    2-methoxyethanol 950.37
    isobutyl acetate 369.64
    tetrachloromethane 560.54
    n-pentyl acetate 420.13
    transcutol 4169.46
    n-heptanol 150.49
    ethylbenzene 313.74
    MIBK 568.92
    2-propoxyethanol 785.82
    tert-butanol 569.98
    MTBE 765.59
    2-butoxyethanol 381.7
    propionic acid 622.68
    o-xylene 409.41
    formic acid 270.44
    diethyl ether 1097.76
    m-xylene 486.65
    p-xylene 380.93
    chlorobenzene 1284.65
    dimethyl carbonate 359.67
    n-octane 11.65
    formamide 622.54
    cyclopentanone 2143.81
    2-pentanone 1191.12
    anisole 751.9
    cyclopentyl methyl ether 1168.84
    gamma-butyrolactone 2211.71
    1-methoxy-2-propanol 708.25
    pyridine 1846.86
    3-pentanone 926.74
    furfural 1934.73
    n-dodecane 6.11
    diethylene glycol 462.63
    diisopropyl ether 285.76
    tert-amyl alcohol 493.94
    acetylacetone 1204.99
    n-hexadecane 7.8
    acetophenone 643.04
    methyl propionate 1022.22
    isopentyl acetate 823.55
    trichloroethylene 3934.85
    n-nonanol 120.28
    cyclohexanol 578.53
    benzyl alcohol 490.52
    2-ethylhexanol 267.28
    isooctanol 130.22
    dipropyl ether 405.21
    1,2-dichlorobenzene 1109.98
    ethyl lactate 214.08
    propylene carbonate 1032.36
    n-methylformamide 931.16
    2-pentanol 384.74
    n-pentane 80.8
    1-propoxy-2-propanol 609.64
    1-methoxy-2-propyl acetate 1004.13
    2-(2-methoxypropoxy) propanol 467.1
    mesitylene 282.85
    ε-caprolactone 1433.0
    p-cymene 188.05
    epichlorohydrin 2599.18
    1,1,1-trichloroethane 1912.59
    2-aminoethanol 275.67
    morpholine-4-carbaldehyde 1357.66
    sulfolane 2143.11
    2,2,4-trimethylpentane 39.85
    2-methyltetrahydrofuran 1850.69
    n-hexyl acetate 527.98
    isooctane 36.8
    2-(2-butoxyethoxy)ethanol 690.73
    sec-butyl acetate 485.24
    tert-butyl acetate 757.14
    decalin 73.5
    glycerin 213.18
    diglyme 1442.02
    acrylic acid 544.29
    isopropyl myristate 154.23
    n-butyric acid 966.49
    acetyl acetate 711.05
    di(2-ethylhexyl) phthalate 175.13
    ethyl propionate 652.4
    nitromethane 1688.51
    1,2-diethoxyethane 1196.65
    benzonitrile 864.85
    trioctyl phosphate 103.44
    1-bromopropane 925.48
    gamma-valerolactone 2260.46
    n-decanol 81.15
    triethyl phosphate 217.74
    4-methyl-2-pentanol 218.28
    propionitrile 802.94
    vinylene carbonate 924.15
    1,1,2-trichlorotrifluoroethane 1314.99
    DMS 564.06
    cumene 181.8
    2-octanol 92.41
    2-hexanone 762.6
    octyl acetate 195.79
    limonene 263.92
    1,2-dimethoxyethane 987.75
    ethyl orthosilicate 224.77
    tributyl phosphate 174.35
    diacetone alcohol 731.17
    N,N-dimethylaniline 370.3
    acrylonitrile 1045.58
    aniline 1012.56
    1,3-propanediol 439.0
    bromobenzene 1307.7
    dibromomethane 1781.51
    1,1,2,2-tetrachloroethane 2740.09
    2-methyl-cyclohexyl acetate 390.14
    tetrabutyl urea 194.88
    diisobutyl methanol 171.28
    2-phenylethanol 518.63
    styrene 480.67
    dioctyl adipate 265.05
    dimethyl sulfate 563.06
    ethyl butyrate 632.3
    methyl lactate 316.38
    butyl lactate 318.34
    diethyl carbonate 374.24
    propanediol butyl ether 372.91
    triethyl orthoformate 395.26
    p-tert-butyltoluene 181.74
    methyl 4-tert-butylbenzoate 384.45
    morpholine 1935.61
    tert-butylamine 380.36
    n-dodecanol 56.13
    dimethoxymethane 838.95
    ethylene carbonate 725.5
    cyrene 368.03
    2-ethoxyethyl acetate 781.69
    2-ethylhexyl acetate 662.69
    1,2,4-trichlorobenzene 1281.31
    4-methylpyridine 1739.69
    dibutyl ether 289.97
    2,6-dimethyl-4-heptanol 171.28
    DEF 1133.05
    dimethyl isosorbide 886.84
    tetrachloroethylene 1826.08
    eugenol 352.25
    triacetin 504.28
    span 80 351.95
    1,4-butanediol 132.58
    1,1-dichloroethane 1808.57
    2-methyl-1-pentanol 328.99
    methyl formate 607.1
    2-methyl-1-butanol 466.24
    n-decane 13.7
    butyronitrile 830.41
    3,7-dimethyl-1-octanol 195.51
    1-chlorooctane 116.42
    1-chlorotetradecane 31.97
    n-nonane 14.0
    undecane 8.66
    tert-butylcyclohexane 62.17
    cyclooctane 55.64
    cyclopentanol 583.23
    tetrahydropyran 1685.68
    tert-amyl methyl ether 497.61
    2,5,8-trioxanonane 827.4
    1-hexene 308.71
    2-isopropoxyethanol 368.26
    2,2,2-trifluoroethanol 246.32
    methyl butyrate 836.86

    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

Botanical

Name CAS Botanical Proportion
Artemisia nilagirica (vulgaris) (India) 1 Artemisia nilagirica (C.B. Clarks) Pamp. (A. vulgaris Hook f.), Asteraceae 0.42%
Carrot seed (France) 1 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 0.12%
Ginger (India) 1 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.2%
Schinus molle 68917-52-2 Schinus molle L., fam. Anarcadiaceae 0.2%
Cascarilla 2 8007-06-5 Croton eluteria Bennett, fam. Euphorbiaceae 0.05%
Olibanum, African (Somalia) 2 8016-36-2 Boswellia frereana Birdwood, fam. Burseraceae 0.1%
Wartara (India) 1 pericarp Zanthoxylum armatum DC. (Z. alatum Roxb.), fam. Rutaceae 0.08%
Pepper, black 3 8006-82-4 Piper nigrum L., fam. Piperaceae 0.2%
Angelica root (Finland) 4 8015-64-3 Angelica archangelica L. var. archangelica, fam. Apiaceae (Umbelliferae) 0.3%
Angelica root (Finland) 3 8015-64-3 Angelica archangelica L. var. sativa, fam. Apiaceae (Umbelliferae) 0.5%
Geum montanum root Geum montanum L., fam. Rosaceae 0.14%
Lime (Mexican, West Indian, Key) (Peru) 8008-26-2 Citrus aurantifolia (Christm.) Swingle, fam. Rutaceae 0.02%
Lime (Mexican, West Indian, Key) (Ivory Coast) 8008-26-2 Citrus aurantifolia (Christm.) Swingle, fam. Rutaceae 0.01%
Lime (Mexican, West Indian, Key) 7 8008-26-2 Citrus aurantifolia (Christm.) Swingle, fam. Rutaceae 0.01%
Wartara (India) 2 seed Zanthoxylum armatum DC. (Z. alatum Roxb.), fam. Rutaceae 0.8%
Cubeb 2 8007-87-2 Piper cubeba L., fam. Piperaceae 0.05%
Eucalyptus globulus (Spain) 2a old leaves 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.52%
Eucalyptus globulus (Spain) 2b young leaves 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 9.38%
Eucalyptus globulus (Yugoslavia) 1a leaves 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 2.42%
Licaria salicifolia Licaria salicifolia (Sw.) Kosterm., fam. Lauraceae 0.05%
Laurel leaf (Turkey) 4 8006-78-8 Laurus nobilis L., fam. Lauraceae 0.1%
Eucalyptus camaldulensis (Israel) Eucalyptus camaldulensis Dehn., fam. Myrtaceae 3.8%
Seafennel (Greece) 89997-98-8 Crithmum maritimum L., fam. Apiaceae (Umbelliferae) 0.5%
Wartara (India) 3 seed Zanthoxylum armatum DC. (Z. alatum Roxb.), fam Rutaceae 0.05%
Niaouli (India) Melaleuca quinquenervia (Cav.) S.T. Blake, fam. Myrtaceae 0.05%
Celery seed (India) 5 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.5%
Eucalyptus tereticornis (Cuba) Eucalyptus tereticornis Smith, fam. Myrtaceae 1.2%
Homalomena aromatica rhizome (India) Homalomena aromatica Schott. (Calla aromatica), fam. Araceae 0.3%