3-Methylbutyl octanoate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    2035-99-6

    Molecular formula
    C13H26O2

    SMILES
    CCCCCCCC(=O)OCCC(C)C
    OO

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1446.0
    • Carbowax: 1648.0

  • Odor profile

    fruity 91.55%
    green 72.81%
    winey 72.1%
    oily 71.78%
    cognac 56.66%
    fatty 55.48%
    herbal 55.17%
    apple 51.66%
    sweet 51.09%
    waxy 50.82%

    Scent© AI

  • Properties

    XLogP3-AA
    4.8 Well soluble in BB, DEP, IPM

    Molecular weight
    214.34 g/mol

    Vapor pressure est.

    • 0.0071 hPa @ 20°C
    • 0.0122 hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 267.00 to 268.00 °C. @ 760.00 mm Hg

    Solubility expt.

    • Slightly soluble in propylene glycol, insoluble in glycerol and water
    • 1ml in 7ml 80% ethanol (in ethanol)

  • Synonyms

    • Isopentyl octanoate
    • 2035-99-6
    • Isoamyl octanoate
    • 3-METHYLBUTYL OCTANOATE
    • Octanoic acid, 3-methylbutyl ester
    • Isoamyl caprylate
    • Octanoic acid, isopentyl ester
    • Isoamyl octylate
    • Isopentyl octylate
    • Isopentyl alcohol, octanoate
NaN -Infinity

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
Pistacia lentiscus fruit 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.01%
Pistacia lentiscus (Israel) 1b leaf 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.17%
Pistacia lentiscus (Israel) 1a fruit 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.06%
Gingergrass (India) 5 Cymbopogon martini Stapf., var. sofia, fam. Poaceae (Gramineae) 0.45%
Pistacia lentiscus (Spain) 3 whole plant 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.3%
Soursop, wild fruit Annona montana Macf., fam. Annonaceae 0.1%