Ectoine

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  • Identifiers

    CAS number
    96702-03-3

    Molecular formula
    C6H10N2O2

    SMILES
    CC1=NCC[C@H](N1)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 53.51%
    Nutty 51.65%
    Roasted 46.54%
    Popcorn 41.05%
    Meaty 31.02%
    Sweet 26.48%
    Burnt 23.27%
    Caramellic 23.14%
    Savory 22.95%
    Cooked 22.42%

     

    Flavor
    Bitter 43.17%
    Odorless 38.38%
    Roasted 29.42%
    Nutty 28.23%
    Cooked 21.87%
    Taco 21.31%
    Bread crust 20.64%
    Roasted peanuts 20.38%
    Very mild 20.26%
    Roast 19.96%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.8

    pKa est.
    7.97 (neutral)

    Molecular weight
    142.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    327°C

    Flash point

    • 155.03 ˚C est.

  • Synonyms

    • ectoine
    • 96702-03-3
    • ectoin
    • (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
    • 7GXZ3858RY
    • (6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid
    • CHEBI:27592
    • DTXSID50869280
    • NSC-614616
    • (4S)-3,4,5,6-Tetrahydro-2-methyl-4-pyrimidinecarboxylic acid
    • (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylate
    • (6S)-2-methyl-1,4,5,6-tetrahydropyrimidin-3-ium-6-carboxylate
    • 4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-, (+)-
    • 1,4,5,6-Tetrahydro-2-methyl-4-pyrimidinecarboxylic acid
    • RefChem:590567
    • DTXCID001765744
    • 2-methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid
    • NSC614616
    • L-Ectoine
    • (S)-2-Methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid
    • (S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
    • MFCD03419286
    • 4-Pyrimidinecarboxylicacid, 3,4,5,6-tetrahydro-2-methyl-, (4S)-
    • (S)-2-Methyl- 1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
    • (+)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic acid
    • UNII-7GXZ3858RY
    • SMR000127407
    • Ectoine?
    • 4CS
    • Ectoine (Standard)
    • Ectoine, osmoprotectant
    • ECTOINE [MI]
    • ECTOINE [WHO-DD]
    • SCHEMBL93532
    • US9138393, Ectoine
    • US9144538, Ectoine
    • MLS001332487
    • MLS001332488
    • SCHEMBL977252
    • orb1303265
    • CHEMBL1230264
    • BDBM181140
    • Ectoine, >=95.0% (HPLC)
    • EX-A1678
    • 4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-, (4S)-
    • MSK160506
    • s5591
    • AKOS006348056
    • AKOS027427031
    • CCG-266161
    • DS-3343
    • EBC-616375
    • FE44798
    • HY-107784R
    • NSC 614616
    • AC-33942
    • DA-63111
    • SY223897
    • HY-107784
    • CS-0030647
    • E1372
    • C06231
    • I11596
    • Ectoine, primary pharmaceutical reference standard
    • F541626
    • Q414414
    • (4S)-2-Methyl-1,4,5,6-tetrahydro-4-pyrimidinecarboxylic acid
    • (4s)-2-methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid
    • (S)-1,4,5,6-tetrahydro-2-methyl-4-pyrimi-dinecarboxylic acid
    • (s)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic acid
    • (S)-2-Methyl-3,4,5,6-tetrahydropyrimidine-4 carboxylic acid
    • Ectoine (2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid)
    • 96702-03-3

  • Applications

    Ectoine (CAS 96702-03-3) is used primarily in cosmetics and personal care as a humectant and skin-protective ingredient; in ophthalmic and dermatological formulations, it serves as a protective and moisturizing excipient for ocular and skin surfaces; in pharmaceutical and biotech formulations, it acts as a stabilizer for proteins and enzymes during formulation and storage; and in industrial fermentation and bioprocessing, it functions as an osmoprotectant to support cell performance under stress.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.82
    methanol 15.8
    isopropanol 3.34
    water 86.92
    ethyl acetate 1.17
    n-propanol 3.43
    acetone 1.25
    n-butanol 2.7
    acetonitrile 1.19
    DMF 47.73
    toluene 0.77
    isobutanol 3.2
    1,4-dioxane 3.69
    methyl acetate 1.01
    THF 7.64
    2-butanone 1.2
    n-pentanol 2.42
    sec-butanol 2.64
    n-hexane 0.09
    ethylene glycol 22.37
    NMP 43.46
    cyclohexane 0.06
    DMSO 112.09
    n-butyl acetate 2.02
    n-octanol 1.94
    chloroform 3.42
    n-propyl acetate 0.82
    acetic acid 13.62
    dichloromethane 5.26
    cyclohexanone 6.04
    propylene glycol 11.55
    isopropyl acetate 1.07
    DMAc 48.73
    2-ethoxyethanol 14.63
    isopentanol 3.7
    n-heptane 0.12
    ethyl formate 6.1
    1,2-dichloroethane 2.92
    n-hexanol 3.42
    2-methoxyethanol 31.9
    isobutyl acetate 0.63
    tetrachloromethane 1.37
    n-pentyl acetate 2.1
    transcutol 17.66
    n-heptanol 2.79
    ethylbenzene 0.64
    MIBK 1.75
    2-propoxyethanol 16.33
    tert-butanol 5.02
    MTBE 0.85
    2-butoxyethanol 10.06
    propionic acid 5.97
    o-xylene 1.39
    formic acid 82.24
    diethyl ether 0.42
    m-xylene 1.5
    p-xylene 0.97
    chlorobenzene 1.51
    dimethyl carbonate 1.9
    n-octane 0.09
    formamide 42.61
    cyclopentanone 8.96
    2-pentanone 1.41
    anisole 1.73
    cyclopentyl methyl ether 2.21
    gamma-butyrolactone 14.51
    1-methoxy-2-propanol 15.29
    pyridine 4.19
    3-pentanone 0.94
    furfural 35.26
    n-dodecane 0.1
    diethylene glycol 31.76
    diisopropyl ether 0.3
    tert-amyl alcohol 4.24
    acetylacetone 3.06
    n-hexadecane 0.11
    acetophenone 3.31
    methyl propionate 1.67
    isopentyl acetate 2.69
    trichloroethylene 5.24
    n-nonanol 1.93
    cyclohexanol 2.58
    benzyl alcohol 4.85
    2-ethylhexanol 2.09
    isooctanol 2.42
    dipropyl ether 0.82
    1,2-dichlorobenzene 2.61
    ethyl lactate 3.17
    propylene carbonate 7.53
    n-methylformamide 23.96
    2-pentanol 1.58
    n-pentane 0.07
    1-propoxy-2-propanol 8.92
    1-methoxy-2-propyl acetate 4.49
    2-(2-methoxypropoxy) propanol 10.61
    mesitylene 1.15
    ε-caprolactone 7.36
    p-cymene 1.21
    epichlorohydrin 12.03
    1,1,1-trichloroethane 1.73
    2-aminoethanol 22.84
    morpholine-4-carbaldehyde 38.86
    sulfolane 42.52
    2,2,4-trimethylpentane 0.1
    2-methyltetrahydrofuran 2.82
    n-hexyl acetate 2.52
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 11.92
    sec-butyl acetate 0.6
    tert-butyl acetate 1.6
    decalin 0.13
    glycerin 37.92
    diglyme 18.99
    acrylic acid 8.81
    isopropyl myristate 1.19
    n-butyric acid 7.03
    acetyl acetate 1.28
    di(2-ethylhexyl) phthalate 3.79
    ethyl propionate 0.93
    nitromethane 12.92
    1,2-diethoxyethane 2.08
    benzonitrile 4.52
    trioctyl phosphate 2.6
    1-bromopropane 0.91
    gamma-valerolactone 24.44
    n-decanol 1.48
    triethyl phosphate 2.49
    4-methyl-2-pentanol 1.61
    propionitrile 1.32
    vinylene carbonate 8.9
    1,1,2-trichlorotrifluoroethane 27.43
    DMS 2.55
    cumene 0.82
    2-octanol 1.61
    2-hexanone 1.0
    octyl acetate 1.79
    limonene 1.15
    1,2-dimethoxyethane 12.15
    ethyl orthosilicate 2.16
    tributyl phosphate 2.59
    diacetone alcohol 6.61
    N,N-dimethylaniline 2.8
    acrylonitrile 3.29
    aniline 2.89
    1,3-propanediol 20.25
    bromobenzene 1.28
    dibromomethane 2.43
    1,1,2,2-tetrachloroethane 5.36
    2-methyl-cyclohexyl acetate 2.56
    tetrabutyl urea 4.29
    diisobutyl methanol 1.53
    2-phenylethanol 5.22
    styrene 0.59
    dioctyl adipate 2.31
    dimethyl sulfate 9.53
    ethyl butyrate 1.52
    methyl lactate 7.78
    butyl lactate 5.11
    diethyl carbonate 1.38
    propanediol butyl ether 10.87
    triethyl orthoformate 2.01
    p-tert-butyltoluene 1.16
    methyl 4-tert-butylbenzoate 7.33
    morpholine 5.57
    tert-butylamine 1.61
    n-dodecanol 1.1
    dimethoxymethane 7.98
    ethylene carbonate 5.78
    cyrene 14.37
    2-ethoxyethyl acetate 3.25
    2-ethylhexyl acetate 1.86
    1,2,4-trichlorobenzene 3.19
    4-methylpyridine 5.22
    dibutyl ether 0.75
    2,6-dimethyl-4-heptanol 1.53
    DEF 6.02
    dimethyl isosorbide 16.0
    tetrachloroethylene 4.91
    eugenol 9.11
    triacetin 3.44
    span 80 8.0
    1,4-butanediol 9.61
    1,1-dichloroethane 1.51
    2-methyl-1-pentanol 3.03
    methyl formate 16.2
    2-methyl-1-butanol 3.29
    n-decane 0.14
    butyronitrile 1.86
    3,7-dimethyl-1-octanol 2.23
    1-chlorooctane 0.59
    1-chlorotetradecane 0.29
    n-nonane 0.12
    undecane 0.12
    tert-butylcyclohexane 0.14
    cyclooctane 0.06
    cyclopentanol 4.52
    tetrahydropyran 1.05
    tert-amyl methyl ether 1.15
    2,5,8-trioxanonane 16.71
    1-hexene 0.29
    2-isopropoxyethanol 6.29
    2,2,2-trifluoroethanol 13.39
    methyl butyrate 1.65

    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