Octanal does not have a specific biological target but functions as a flavor and fragrance compound. As an aldehyde, it can react with proteins and other nucleophiles, which may contribute to its biological effects. Octanal is a component of essential oils and is used in the food and cosmetic industries for its odor properties. Its potential biological activities include antimicrobial and antioxidant effects, though detailed studies are limited.

In vitro, octanal is used as a flavor and fragrance ingredient and as an intermediate in organic synthesis. Its antimicrobial activity has been studied against various bacteria and fungi. Octanal's activity is concentration-dependent, with effective concentrations typically in the millimolar range. Its antioxidant properties have been investigated in cell-free systems. However, detailed quantitative activity data are limited in publicly available sources.

In vivo, octanal is used as a flavor and fragrance ingredient in food and cosmetic products. It is generally recognized as safe for use in food and cosmetic applications. The compound's in vivo effects are primarily related to its sensory properties rather than pharmacological activity. Octanal is not used as a therapeutic agent.

The in vitro antimicrobial activity assay for octanal typically uses broth microdilution or agar diffusion methods against bacterial and fungal pathogens. The compound is dissolved in suitable solvent and diluted in culture medium at varying concentrations (typically 0.01 to 10 mg/mL). The minimum inhibitory concentration (MIC) is determined as the lowest concentration that inhibits visible growth. For antioxidant assays, the compound is tested for its ability to scavenge free radicals using DPPH or ABTS assays. Positive controls and negative controls are included in each assay run.

For in vitro cellular assays, various cell lines may be treated with octanal at concentrations ranging from 0.01 to 10 mM for 1-24 hours. Cell viability is assessed using MTT or CellTiter-Glo assays to evaluate potential cytotoxicity. Oxidative stress markers may be measured using fluorescent probes. However, specific protocols for octanal are limited in publicly available sources. All experiments include appropriate controls and are performed in triplicate.

For in vivo studies, octanal is not typically administered to animals as a therapeutic agent. It is used in flavor and fragrance research, where it may be evaluated for sensory properties and safety. In toxicity studies, the compound may be administered orally or dermally to assess safety. All animal procedures should be conducted in accordance with institutional guidelines.

Absorption, Distribution and Excretion
Rats were exposed to air containing 11.4 ppm (11)C-octanal for 2 minutes via the nasal cavity. Inhaled octanal was absorbed from the lungs in a biphasic manner, reaching peak concentrations in most tissues at 5 minutes. Tissue activity calculated based on the administered dose and the radiolabeled material retained before animal sacrifice indicated that the radiolabeled material was redistributed as metabolites after 20 minutes. The labeled carbon was excreted in a biphasic manner as (11)CO2, which accounted for almost all of the activity lost in the exposed rats.

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The pharmacokinetic properties of octanal have been partially characterized. Following oral administration, the compound is rapidly absorbed and metabolized. It is primarily metabolized by aldehyde dehydrogenase to octanoic acid, which enters fatty acid metabolism. The compound is eliminated primarily via CO2 exhalation and renal excretion. Due to its industrial use, comprehensive PK data are limited.

Toxicity Summary
Identification and Uses: Octanal is a colorless liquid. It is used in the fragrance industry for the preparation of synthetic citrus oils and the synthesis of α-hexylcinnamaldehyde. Human Studies: In vitro studies have shown that octanal affects the expression of multiple chemokines and inflammatory cytokines in human A549 cells and increases the release levels of interleukin-6 (IL-6) and IL-8. Microarray analysis identified 15 differentially expressed miRNAs in A549 human alveolar cells exposed to octanal. Animal Studies: Octanal significantly reduced the number of surviving rat pups, but this was only observed at doses that caused maternal toxicity. Octanal was tested against Salmonella Typhimurium TA98, TA100, TA1535, and TA1537 under conditions with and without metabolic activation. No cytotoxic or genotoxic effects were observed. Ecotoxicity Studies: Membrane damage mechanisms involving membrane peroxidation may contribute to the antifungal activity of octanal against Penicillium finger spores. Octaldehyde stimulated aflatoxin production in Aspergillus parasiticus.
Interactions
The effects of 16 aliphatic aldehydes containing 3–10 carbon atoms on the growth of Penicillium expansum and patulin production were investigated.
When Penicillium expansum spores were inoculated into apple juice medium, several enaldehydes, including 2-propenal, (E)-2-butenal, (E)-2-pentenal, and (E)-2-hexenal, inhibited fungal growth and patulin production. Their minimum inhibitory concentrations (MICs) were 5, 50, 80, and 80 μg/mL, respectively. Vivo staining results showed that these enaldehydes killed mycelia within 4 hours. Treatment of spores with these aldehydes also resulted in a rapid loss of germination ability within 0.5–2 days. On the other hand, aliphatic aldehydes containing 8-10 carbon atoms significantly increased patulin production without affecting fungal growth: compared to the control group, 300 μg/mL octanal and 100 μg/mL (E)-2-octenal increased the concentration of patulin in the culture medium by 8.6-fold and 7.8-fold, respectively. In this study, Penicillium expansum mycelia were cultured in apple juice medium containing 300 μg/mL octanal for 3.5, 5, and 7 days, and the expression of genes involved in patulin biosynthesis was examined. The results showed that the transcriptional level of the msas gene, encoding 6-methylsalicylic acid synthase, was significantly higher in the bacterial cultures after 3.5 and 5 days of culture than in the control group. This enzyme catalyzes the first step of the patulin biosynthesis pathway. However, octanal did not increase the transcription of the msas gene in the strain after 7 days of culture, nor did it increase the transcription of the other two genes, IDH and peab1. Therefore, the increase in patulin accumulation after the addition of these aldehydes is attributed to the increase in the number of msas transcripts.

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Non-human toxicity values
Rabbit dermal LD50: 6350 mg/kg
Rat oral LD50: 5630 mg/kg

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The toxicology of octanal has been evaluated for safety assessment. In acute toxicity studies, the compound shows low toxicity, with LD50 values typically >2,000 mg/kg in rodents. It is not genotoxic in standard in vitro assays. Skin irritation and sensitization potential are low at typical use concentrations. Octanal is generally recognized as safe for use in food and cosmetic applications.

[1]. Isolation and biological activities of decanal, linalool, valencene, and octanal from sweet orange oil. J Food Sci. 2012 Nov;77(11):C1156-61.

Octaldehyde is a colorless liquid with a strong fruity aroma. It is less dense than water and insoluble in water. Its flash point is 125°F (52°C). It is used in the manufacture of perfumes and flavorings. Octaldehyde is a saturated fatty aldehyde derived from the reduction of the carboxyl group of octanoic acid (octanedioic acid). It is a plant metabolite. It is a saturated fatty aldehyde, n-alkanal, and medium-chain fatty aldehyde. Octaldehyde has been reported to be found in tea plants (Camellia sinensis), hops (Humulus lupulus), and several other organisms with relevant data. Octaldehyde is a metabolite found in or produced by the yeast Saccharomyces cerevisiae.

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Octanal is a saturated aldehyde used as a flavor and fragrance ingredient and as an intermediate in organic synthesis. It has a molecular formula of C8H16O and a molecular weight of 128.21. The compound is not approved as a therapeutic agent but is widely used in the food and cosmetic industries. It is available as a high-purity research reagent for laboratory use.

C8H16O

128.21

128.12

124-13-0

Octanal-d16;1219794-66-7

454

Colorless to light yellow liquid

0.8±0.1 g/cm3

163.4±0.0 °C at 760 mmHg

12-15 °C(lit.)

51.7±0.0 °C

2.1±0.3 mmHg at 25°C

1.412

3.03

0

1

6

9

59.6

0

CCCCCCCC=O

NUJGJRNETVAIRJ-UHFFFAOYSA-N

InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

octanal

2934.99.9001

Powder      -20°C    3 years

                     4°C     2 years

In solvent   -80°C    6 months

                  -20°C    1 month

Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

DMSO : ~100 mg/mL (~779.97 mM)

Solubility in Formulation 1: ≥ 2.5 mg/mL (19.50 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL.
Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution.

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Solubility in Formulation 2: ≥ 2.5 mg/mL (19.50 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly.
Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution.

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Solubility in Formulation 3: ≥ 2.5 mg/mL (19.50 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.

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 (Please use freshly prepared in vivo formulations for optimal results.)