Short reviewRIFM fragrance ingredient safety assessment, hexanoic acid, CAS Registry Number 142-62-1
Section snippets
Identification
- 1.
Chemical Name: Hexanoic acid
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CAS Registry Number: 142-62-1
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Synonyms: Butylacetic acid; Caproic acid; Capronic acid; Hexoic acid; Pentanecarboxylic acid; Pentylformic acid; 1-Pentanecarboxylic acid; Hexylic acid; ｱﾙｶﾝ酸(C = 4–30); Hexanoic acid
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Molecular Formula: C₆H₁₂O₂
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Molecular Weight: 116.16
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RIFM Number: 1104
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Stereochemistry: No stereocenter present and no stereoisomer possible.
Physical data
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Boiling Point: 202 °C (FMA), 207.76 °C (EPI Suite)
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Flash Point: >93 °C (GHS), >200 °F; CC (FMA)
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Log KOW: 1.92 (Patel et al., 2002), 2.05 (EPI Suite)
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Melting Point: 26.23 °C (EPI Suite)
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Water Solubility: 5898 mg/L (EPI Suite)
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Specific Gravity: 0.925 (FMA), 0.9251 (EOA, 1976 Sample 76–36)
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Vapor Pressure: 0.187 mm Hg @ 20 °C (EPI Suite v4.0), 0.03 mm Hg 20 °C (FMA), 0.278 mm Hg @ 25 °C (EPI Suite)
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UV Spectra: No significant absorbance between 290 and 700 nm; molar absorption coefficient is below the
Volume of use (worldwide band)
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1–10 metric tons per year (IFRA, 2015).
Exposure to fragrance ingredient (Creme RIFM aggregate exposure model v2.0)
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95th Percentile Concentration in Hydroalcoholics: 0.0024% (RIFM, 2019)
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Inhalation Exposure*: 0.000048 mg/kg/day or 0.0041 mg/day (RIFM, 2019)
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Total Systemic Exposure**: 0.00059 mg/kg/day (RIFM, 2019)
*95th percentile calculated exposure derived from concentration survey data in the Creme RIFM Aggregate Exposure Model (Comiskey et al., 2015; Safford et al., 2015; Safford et al., 2017; and Comiskey et al., 2017).
**95th percentile calculated exposure; assumes 100% absorption unless modified by dermal
Derivation of systemic absorption
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Dermal: Assumed 100%
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Oral: Assumed 100%
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Inhalation: Assumed 100%
Computational toxicology evaluation
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Cramer Classification: Class I, Low
| Expert Judgment | Toxtree v 2.6 | OECD QSAR Toolbox v 3.2 |
|---|---|---|
| I | I | I |
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Analogs Selected:
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Genotoxicity: Nonanoic acid (CAS # 112-05-0)
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Repeated Dose Toxicity: None
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Reproductive Toxicity: Heptanoic acid (CAS # 111-14-8)
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Skin Sensitization: Heptanoic acid (CAS # 111-14-8)
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Phototoxicity/Photoallergenicity: None
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Local Respiratory Toxicity: None
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Environmental Toxicity: None
- a.
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Read-across Justification: See Appendix below
Metabolism
No relevant data are available for inclusion in this safety assessment.
Natural occurrence (discrete chemical) or composition (NCS)
Hexanoic acid is reported to occur in the following foods by the VCF*:
Blue Cheeses.
Calamus (Sweet Flag) (Acorus calamus L.)
Cheddar Cheese.
Cheese, Various types.
Chinese Liquor (Baijiu).
Hop (Humulus lupulus).
Licorice (Glycyrrhiza species).
Maize (Zea mays L.)
Pepper (Piper nigrum L.)
Swiss Cheeses.
*VCF Volatile Compounds in Food: Database/Nijssen, L.M.; Ingen-Visscher, C.A. van; Donders, J.J.H. (eds). – Version 15.1 – Zeist (The Netherlands): TNO Triskelion, 1963–2014. A continually updated database
REACH Dossier
Available; accessed 04/02/19 (ECHA, 2010).
Conclusion
The existing information supports the use of this material as described in this safety assessment.
Genotoxicity
Based on the current existing data, hexanoic acid does not present a concern for genotoxicity.
Literature Search*
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RIFM Database: Target, Fragrance Structure-Activity Group materials, other references, JECFA, CIR, SIDS
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ECHA: https://echa.europa.eu/
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OECD Toolbox
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SciFinder: https://scifinder.cas.org/scifinder/view/scifinder/scifinderExplore.jsf
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TOXNET: https://toxnet.nlm.nih.gov/
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EPA ACToR: https://actor.epa.gov/actor/home.xhtml
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Declaration of competing interest
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. We wish to confirm that there are no known conflicts of interest associated with this publication and there has been no significant financial support for this work that could have influenced its outcome. RIFM staff are employees of the Research Institute for Fragrance Materials, Inc. (RIFM). The Expert Panel receives a small
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