Molecular & Flavor Profile
Common name:	Octanal
IUPAC name:	octanal
SMILES:	CCCCCCCC=O
CAS:	124-13-0
Flavor Profile:	lemon, citrus, soap, orange peel, fat, waxy, fatty, aldehydic, green
FEMA Flavor Profile:	Not Available
FEMA Number:	Not Available
Taste:	characteristic pungent, fatty flavor
Odor:	strong, fruity odor
Functional Groups:	carbonyl compound, aldehyde

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Common name: Octanal
IUPAC name: octanal
CAS numbers: 124-13-0
SMILES: CCCCCCCC=O
InChI: InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
FlavorDB/FEMA name: n-OCTANAL
Synonyms: Aldehyde. C-8; Caprylaldehyde; n-Octaldehyde; n-Octylaldehyde; Caprylaldehyde; Caprylic aldehyde; Octanal; 1-Octanal; Octanal, tech ; Octanoic aldehyde; n-Octylal; Octylaldehyde; Octyl aldehyde; N-Octyl aldehyde
FL number: 5.009
NAS number: 2797
CoE number: 97
EINECS number: 204-683-8
JECFA number: 98

Flavor profile: lemon, citrus, soap, orange peel, fat, waxy, fatty, aldehydic, green
FooDB flavor profile: lemon, citrus, soap, orange peel, fat, waxy, fatty, aldehydic, green
Odor: strong, fruity odor
Taste: characteristic pungent, fatty flavor
Functional groups: carbonyl compound, aldehyde
Bitter compound: No
Source description: n-Octanal has a fatty, citrus, honey odor on dilution

CoE status: Approved
FDA status: 21 CFR 172.515
JECFA status: 0 to 0.1 mg/kg bw (1984). No safety concern at current level of intake when used as a flavoring agent (1997)

Aroma threshold values: 1.4 to 6.4 ppb
Taste threshold values: Taste characteristics at 25 ppm; aldehyde, green with a peely, citrus, orange note

Occurrence summary: Naturally occurring; Reported in 436 FlavorDB source entities
Source entity count: 436
Representative sources: Egg, Bread, Beer, Rum, Cider, White Wine, Mate, Barley, Oats, Rice
Documented natural occurrence: Reported found in the essential oils of sweet orange, bitter orange, mandarin, tangerine, grapefruit, Mexican lime, lemon, Taiwan citronella, rose, lemongrass, Pinus sabiniana, Pinus jefferyi, Xanthoxylum rhetsa, lime petitgrain, clary sage, lavandin, and others. Also reported in over 180 foods and beverages including apple, apricot, many berries, guava, grapes, melon, papaya, celery, peas, potato, potato chips, tomato, ginger, spearmint oil, cheeses, butter, milk, cooked egg, fish and fish oil, meats, hop oil, beer, rum, cider, white wine, cocoa, tea, roasted filberts and peanuts, pecans, oats, coconut products, soybean, avocado, pas-sion fruit, starfruit, beans, mushroom, trassi, macadamia nut, sesame seed, mango, cauliflower, tamarind, fig, calamus, rice, sweet potato, dill, lovage, caraway seed, corn oil, corn tortillas, loquat, shrimp, lobster, oyster, crab, crayfish, clam, maté, angelica root oil and mastic gum oil

ADMET Solubility: -2.366
ADMET Solubility Level: 3.0
ADMET BBB: 0.42700000000000005
ADMET BBB Level: 1.0
ADMET EXT Hepatotoxic: -11.0073
ADMET EXT Hepatotoxic prediction md: False
ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
ADMET EXT Hepatotoxic applicability md: 7.7510699999999995
ADMET EXT Hepatotoxic applicability mdpvalue: 0.9392020000000001
ADMET Absorption Level: 0.0
ADMET EXT PPB: -1.65068
ADMET EXT PPB prediction: True
ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
ADMET EXT PPB applicability md: 8.27288
ADMET EXT PPB applicability mdpvalue: 0.999927
ADMET unknown AlogP98: 0.0
ADMET AlogP98: 2.765
ADMET PSA 2D: 17.3

Specifications: (JECFA, 2003); Acid value (max); 10.0; Refractive index; 1.417–1.425 (20°C); Appearance; Colorless to light yellow liquid; Solubility; Soluble in alcohol, most fixed oils, ; propylene glycol; insoluble in ; glycerin; Assay (min); 92% C9H18O; Specific gravity; 0.810–0.830 (25°C); Boiling point; 171°C

Reported uses (ppm): (FEMA, 1994)
Food category usual/max:
Food category Usual (ppm) Max (ppm)
Baked goods 0.76 4.40
Gelatins, puddings 2.40 6.10
Chewing gum 0.10 0.10
Hard candy 1.30 3.40
Frozen dairy 0.51 1.60
Nonalcoholic beverages 0.34 1.40

Synthesis: By oxidation of the corresponding alcohol or reduction of the corresponding acid; also from coconut fatty acids via methyl-n-octoate

Details of "Molecular & Flavor Profile" and physicochemical properties were obtained from PubChem Substance & Compound Databases, FooDB, Flavornet, SuperSweet, and BitterDB. 2D/3D and ADMET properties were obtained with Discovery Studio.