Pentaerythritol

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  • Identifiers

    CAS number
    115-77-5

    Molecular formula
    C5H12O4

    SMILES
    C(C(CO)(CO)CO)O

  • Odor profile

    Odorless 46.99%
    Alcoholic 41.76%
    Sweet 41.39%
    Fruity 31.81%
    Ethereal 23.36%
    Oily 21.7%
    Solvent 21.0%
    Fermented 20.73%
    Fishy 20.47%
    Bitter 17.45%

    Scent© AI

  • Properties

    XLogP3-AA
    -2.4

    pKa est.
    6.47 (neutral)

    Molecular weight
    136.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 502 °F (USCG, 1999)
    • 258 °C
    • 260 °C
    • 500 °F (sublimes)
    • 500 °F (Sublimes)

    Boiling point

    • Sublimes (NIOSH, 2024)
    • Sublimes
    • BP: 276 °C at 30 mm Hg
    • at 4kPa: 276 °C

    Flash point est.
    199.75 ˚C

    Flash point expt.

    • About 240 °C (open cup)
    • 240 °C o.c.

    Solubility expt.

    • 6 % at 59 °F (NIOSH, 2024)
    • Insoluble in ethyl ether, benzene
    • Soluble in ethanol, glycerol, ethylene glycol, formamide. Insoluble in acetone, benzene, paraffin, ether, carbon tetrachloride
    • 1 gram dissolves in 18 mL water at 15 °C
    • Slightly soluble in alcohol; insoluble in benzene, ether, carbon tetrachloride and petroleum ether
    • In water, 72,300 mg/L at 25 °C
    • Solubility in water, g/100ml at 25 °C: 2.5
    • (59 °F): 6%

  • Synonyms

    • PENTAERYTHRITOL
    • 115-77-5
    • 2,2-bis(hydroxymethyl)propane-1,3-diol
    • Pentek
    • Tetramethylolmethane
    • Penetek
    • Metab-Auxil
    • Pentaerythrite
    • Auxinutril
    • Maxinutril
    • Monopentaerythritol
    • Monopentek
    • Hercules P6
    • Methane tetramethylol
    • Tetrakis(hydroxymethyl)methane
    • 1,3-Propanediol, 2,2-bis(hydroxymethyl)-
    • pentaerithrityl
    • 2,2-Bis(hydroxymethyl)-1,3-propanediol
    • Tetrahydroxymethylmethane
    • tetra(hydroxymethyl)methane
    • Auxitrans
    • PE 200
    • 1,1,1-Tris(hydroxymethyl)ethanol
    • Charmor PM 15
    • NSC 8100
    • THME
    • Auxenutril
    • Pentaertyhritol
    • CCRIS 2306
    • HSDB 872
    • Pentaerythritol-13C
    • Hercules Mono-PE
    • EINECS 204-104-9
    • Auxitrans (TN)
    • UNII-SU420W1S6N
    • MFCD00004692
    • mono pentaerythritol
    • BRN 1679274
    • DTXSID2026943
    • AI3-19571
    • NSC-8100
    • 334974-06-0
    • PENTAERYTHRITOL [MI]
    • PENTAERYTHRITOL [HSDB]
    • DTXCID806943
    • SU420W1S6N
    • PENTAERYTHRITOL [MART.]
    • PENTAERYTHRITOL [WHO-DD]
    • CHEBI:134760
    • EC 204-104-9
    • Methane, tetrakis(hydroxymethyl)-,
    • 4-01-00-02812 (Beilstein Handbook Reference)
    • PENTAERYTHRITOL (MART.)
    • Pentaerythrital
    • 1632063-92-3
    • CAS-115-77-5
    • Tetrahydroxymethylolmethane
    • Pentaerithritol
    • Pentaerythrit
    • Hydrafuca
    • MetabAuxil
    • 3SY
    • Pentaerythritol, CP
    • tetramethylol methane
    • Tetrahydroxymethylmetane
    • MONO PE
    • Pentaerythrit (German)
    • Pentaerythritol, 98%
    • Pentaerythritol, 99%
    • Pentaerythritol, sodium salt
    • SCHEMBL15049
    • WLN: Q1X1Q1Q1Q
    • C(CH2OH)4
    • PENTAERYTHRITOL [INCI]
    • 1, 2,2-bis(hydroxymethyl)-
    • Pentaerythritol (ACGIH:OSHA)
    • CHEMBL3186112
    • 1,2-Diacylglycerol-LD-PE-pool
    • NSC8100
    • Pentaerythritol, calcium, zinc salt
    • 1,1,1-Tris(hydroxymethyl) ethanol
    • Tox21_201921
    • Tox21_303573
    • 2,2Bis(hydroxymethyl)1,3propanediol
    • STL483077
    • AKOS009166690
    • DB13526
    • FP30893
    • 1,3 Propandiolo 2,2-bis(idossimetil)
    • 1,3Propanediol, 2,2bis(hydroxymethyl)
    • 2,2-bis-hydroxymethyl-propane-1,3-diol
    • NCGC00249136-01
    • NCGC00257496-01
    • NCGC00259470-01
    • 2,2,-Bis(hidroximetil)-1,3-propanodiol
    • BP-13392
    • 2,2-bis(hydroxymethyl)-propane-1,3-diol
    • NS00005658
    • P0039
    • EN300-29828
    • D08331
    • 1,3 Propandiolo 2,2-bis(idossimetil) (Italian)
    • A803483
    • Q421828
    • 2,2,-Bis(hidroximetil)-1,3-propanodiol (Spanish)
    • F0001-0283
    • Z295122660
    • 204-104-9
    • 618-127-0
    • 859-492-8
    • 88201-29-0

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.39
    methanol 5.33
    isopropanol 1.98
    water 55.48
    ethyl acetate 0.5
    n-propanol 3.72
    acetone 0.48
    n-butanol 3.56
    acetonitrile 0.15
    DMF 18.28
    toluene 0.08
    isobutanol 2.56
    1,4-dioxane 2.44
    methyl acetate 0.63
    THF 5.1
    2-butanone 0.8
    n-pentanol 1.57
    sec-butanol 3.16
    n-hexane 0.19
    ethylene glycol 15.38
    NMP 37.71
    cyclohexane 0.42
    DMSO 29.35
    n-butyl acetate 0.64
    n-octanol 2.04
    chloroform 0.69
    n-propyl acetate 0.46
    acetic acid 11.07
    dichloromethane 0.47
    cyclohexanone 2.46
    propylene glycol 15.62
    isopropyl acetate 0.59
    DMAc 17.17
    2-ethoxyethanol 6.92
    isopentanol 2.54
    n-heptane 0.55
    ethyl formate 0.8
    1,2-dichloroethane 0.4
    n-hexanol 2.03
    2-methoxyethanol 15.38
    isobutyl acetate 0.41
    tetrachloromethane 0.59
    n-pentyl acetate 0.99
    transcutol 14.16
    n-heptanol 2.68
    ethylbenzene 0.1
    MIBK 1.22
    2-propoxyethanol 6.52
    tert-butanol 3.23
    MTBE 0.9
    2-butoxyethanol 6.67
    propionic acid 6.33
    o-xylene 0.23
    formic acid 34.9
    diethyl ether 0.61
    m-xylene 0.18
    p-xylene 0.14
    chlorobenzene 0.12
    dimethyl carbonate 1.05
    n-octane 0.25
    formamide 24.54
    cyclopentanone 4.14
    2-pentanone 0.84
    anisole 0.31
    cyclopentyl methyl ether 2.12
    gamma-butyrolactone 6.37
    1-methoxy-2-propanol 12.23
    pyridine 0.64
    3-pentanone 0.89
    furfural 5.36
    n-dodecane 0.13
    diethylene glycol 11.43
    diisopropyl ether 0.48
    tert-amyl alcohol 4.36
    acetylacetone 1.13
    n-hexadecane 0.14
    acetophenone 0.67
    methyl propionate 1.21
    isopentyl acetate 0.8
    trichloroethylene 0.75
    n-nonanol 1.95
    cyclohexanol 3.86
    benzyl alcohol 0.85
    2-ethylhexanol 1.51
    isooctanol 2.32
    dipropyl ether 1.09
    1,2-dichlorobenzene 0.23
    ethyl lactate 2.56
    propylene carbonate 3.26
    n-methylformamide 7.05
    2-pentanol 2.3
    n-pentane 0.29
    1-propoxy-2-propanol 5.59
    1-methoxy-2-propyl acetate 2.06
    2-(2-methoxypropoxy) propanol 6.28
    mesitylene 0.27
    ε-caprolactone 3.36
    p-cymene 0.43
    epichlorohydrin 2.41
    1,1,1-trichloroethane 0.35
    2-aminoethanol 17.75
    morpholine-4-carbaldehyde 16.42
    sulfolane 30.56
    2,2,4-trimethylpentane 0.33
    2-methyltetrahydrofuran 2.52
    n-hexyl acetate 1.43
    isooctane 0.22
    2-(2-butoxyethoxy)ethanol 8.13
    sec-butyl acetate 0.47
    tert-butyl acetate 1.27
    decalin 0.2
    glycerin 49.88
    diglyme 10.56
    acrylic acid 8.58
    isopropyl myristate 0.68
    n-butyric acid 4.89
    acetyl acetate 0.5
    di(2-ethylhexyl) phthalate 1.25
    ethyl propionate 0.62
    nitromethane 4.22
    1,2-diethoxyethane 1.1
    benzonitrile 0.32
    trioctyl phosphate 1.35
    1-bromopropane 0.29
    gamma-valerolactone 8.19
    n-decanol 1.35
    triethyl phosphate 1.44
    4-methyl-2-pentanol 1.76
    propionitrile 0.36
    vinylene carbonate 2.24
    1,1,2-trichlorotrifluoroethane 13.4
    DMS 1.11
    cumene 0.18
    2-octanol 1.53
    2-hexanone 0.56
    octyl acetate 0.95
    limonene 0.82
    1,2-dimethoxyethane 3.97
    ethyl orthosilicate 1.42
    tributyl phosphate 1.23
    diacetone alcohol 5.26
    N,N-dimethylaniline 0.66
    acrylonitrile 0.49
    aniline 0.52
    1,3-propanediol 14.16
    bromobenzene 0.08
    dibromomethane 0.36
    1,1,2,2-tetrachloroethane 1.24
    2-methyl-cyclohexyl acetate 1.27
    tetrabutyl urea 2.04
    diisobutyl methanol 1.49
    2-phenylethanol 1.04
    styrene 0.08
    dioctyl adipate 1.24
    dimethyl sulfate 4.98
    ethyl butyrate 0.91
    methyl lactate 6.03
    butyl lactate 3.06
    diethyl carbonate 0.65
    propanediol butyl ether 9.37
    triethyl orthoformate 1.4
    p-tert-butyltoluene 0.53
    methyl 4-tert-butylbenzoate 3.85
    morpholine 5.18
    tert-butylamine 1.87
    n-dodecanol 0.94
    dimethoxymethane 3.56
    ethylene carbonate 1.67
    cyrene 11.97
    2-ethoxyethyl acetate 1.34
    2-ethylhexyl acetate 0.66
    1,2,4-trichlorobenzene 0.41
    4-methylpyridine 0.38
    dibutyl ether 0.75
    2,6-dimethyl-4-heptanol 1.49
    DEF 3.35
    dimethyl isosorbide 8.64
    tetrachloroethylene 1.24
    eugenol 4.0
    triacetin 2.55
    span 80 6.81
    1,4-butanediol 5.51
    1,1-dichloroethane 0.22
    2-methyl-1-pentanol 1.52
    methyl formate 2.84
    2-methyl-1-butanol 3.24
    n-decane 0.23
    butyronitrile 0.37
    3,7-dimethyl-1-octanol 1.72
    1-chlorooctane 0.53
    1-chlorotetradecane 0.23
    n-nonane 0.23
    undecane 0.16
    tert-butylcyclohexane 0.2
    cyclooctane 0.26
    cyclopentanol 5.59
    tetrahydropyran 1.5
    tert-amyl methyl ether 1.51
    2,5,8-trioxanonane 8.84
    1-hexene 0.22
    2-isopropoxyethanol 3.6
    2,2,2-trifluoroethanol 13.08
    methyl butyrate 0.89

    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