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MedKoo Cat#: 598811 | Name: Linalyl acetate

Description:

WARNING: This product is for research use only, not for human or veterinary use.

Linalyl acetate is a fragrance chemical that is prone to autoxidation.

Chemical Structure

Linalyl acetate
Linalyl acetate
CAS#115-95-7

Theoretical Analysis

MedKoo Cat#: 598811

Name: Linalyl acetate

CAS#: 115-95-7

Chemical Formula: C12H20O2

Exact Mass: 196.1463

Molecular Weight: 196.29

Elemental Analysis: C, 73.43; H, 10.27; O, 16.30

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
No Data
Synonym
Linalyl acetate; FEMA No. 2636; AI3-00941; AI3 00941; AI300941;
IUPAC/Chemical Name
3,7-dimethylocta-1,6-dien-3-yl acetate
InChi Key
UWKAYLJWKGQEPM-UHFFFAOYSA-N
InChi Code
InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
SMILES Code
CC(OC(C=C)(C)CC/C=C(C)\C)=O
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
Soluble in DMSO
Shelf Life
>3 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.03.00
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 196.29 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
1: Hagvall L, Berglund V, Bråred Christensson J. Air-oxidized linalyl acetate - an emerging fragrance allergen? Contact Dermatitis. 2015 Apr;72(4):216-23. doi: 10.1111/cod.12350. Epub 2015 Jan 27. PubMed PMID: 25645423. 2: Elsharif SA, Banerjee A, Buettner A. Structure-odor relationships of linalool, linalyl acetate and their corresponding oxygenated derivatives. Front Chem. 2015 Oct 6;3:57. doi: 10.3389/fchem.2015.00057. eCollection 2015. PubMed PMID: 26501053; PubMed Central PMCID: PMC4594031. 3: Russo R, Ciociaro A, Berliocchi L, Cassiano MG, Rombolà L, Ragusa S, Bagetta G, Blandini F, Corasaniti MT. Implication of limonene and linalyl acetate in cytotoxicity induced by bergamot essential oil in human neuroblastoma cells. Fitoterapia. 2013 Sep;89:48-57. doi: 10.1016/j.fitote.2013.05.014. Epub 2013 May 23. PubMed PMID: 23707744. 4: Api AM, Belsito D, Bhatia S, Bruze M, Calow P, Dagli ML, Dekant W, Fryer AD, Kromidas L, La Cava S, Lalko JF, Lapczynski A, Liebler DC, Miyachi Y, Politano VT, Ritacco G, Salvito D, Shen J, Schultz TW, Sipes IG, Wall B, Wilcox DK. RIFM fragrance ingredient safety assessment, Linalyl acetate, CAS Registry Number 115-95-7. Food Chem Toxicol. 2015 Aug;82 Suppl:S39-48. doi: 10.1016/j.fct.2015.01.010. Epub 2015 Jan 28. Review. PubMed PMID: 25636725. 5: Peana AT, D'Aquila PS, Panin F, Serra G, Pippia P, Moretti MD. Anti-inflammatory activity of linalool and linalyl acetate constituents of essential oils. Phytomedicine. 2002 Dec;9(8):721-6. PubMed PMID: 12587692. 6: Di Sotto A, Mazzanti G. Letter to the Editor regarding "RIFM fragrance ingredient safety assessment, linalyl acetate, CAS registry number 115-95-7" by Api et al., 2015. Food Chem Toxicol. 2016 Nov;97S:S237-S239. doi: 10.1016/j.fct.2015.12.009. Epub 2015 Dec 12. PubMed PMID: 26690052. 7: Peng HY, Lin CC, Wang HY, Shih Y, Chou ST. The melanogenesis alteration effects of Achillea millefolium L. essential oil and linalyl acetate: involvement of oxidative stress and the JNK and ERK signaling pathways in melanoma cells. PLoS One. 2014 Apr 17;9(4):e95186. doi: 10.1371/journal.pone.0095186. eCollection 2014. PubMed PMID: 24743745; PubMed Central PMCID: PMC3990609. 8: Di Sotto A, Mazzanti G, Carbone F, Hrelia P, Maffei F. Genotoxicity of lavender oil, linalyl acetate, and linalool on human lymphocytes in vitro. Environ Mol Mutagen. 2011 Jan;52(1):69-71. doi: 10.1002/em.20587. PubMed PMID: 20839219. 9: Noge K, Shimizu N, Becerra JX. (R)-(-)-linalyl acetate and (S)-(-)-germacrene D from the leaves of Mexican Bursera linanoe. Nat Prod Commun. 2010 Mar;5(3):351-4. PubMed PMID: 20420305. 10: Orth AM, Poplacean I, Fastowski O, Engel KH. Assessment of dietary exposure to flavouring substances via consumption of flavoured teas. Part II: transfer rates of linalool and linalyl esters into Earl Grey tea infusions. Food Addit Contam Part A Chem Anal Control Expo Risk Assess. 2014;31(2):207-17. doi: 10.1080/19440049.2013.866717. Epub 2014 Jan 21. PubMed PMID: 24237351. 11: Sköld M, Hagvall L, Karlberg AT. Autoxidation of linalyl acetate, the main component of lavender oil, creates potent contact allergens. Contact Dermatitis. 2008 Jan;58(1):9-14. PubMed PMID: 18154552. 12: Koto R, Imamura M, Watanabe C, Obayashi S, Shiraishi M, Sasaki Y, Azuma H. Linalyl acetate as a major ingredient of lavender essential oil relaxes the rabbit vascular smooth muscle through dephosphorylation of myosin light chain. J Cardiovasc Pharmacol. 2006 Jul;48(1):850-6. PubMed PMID: 16891914. 13: Letizia CS, Cocchiara J, Lalko J, Api AM. Fragrance material review on linalyl acetate. Food Chem Toxicol. 2003 Jul;41(7):965-76. Review. PubMed PMID: 12804651. 14: Schlacher A, Stanzer T, Osprian I, Mischitz M, Klingsbichel E, Faber K, Schwab H. Detection of a new enzyme for stereoselective hydrolysis of linalyl acetate using simple plate assays for the characterization of cloned esterases from Burkholderia gladioli. J Biotechnol. 1998 Jun 11;62(1):47-54. PubMed PMID: 9684341. 15: Liao X, Wang Q, Fu JH, Tang J. [Main Components of Xinjiang Lavender Essential Oil Determined by Partial Least Squares and Near Infrared Spectroscopy]. Guang Pu Xue Yu Guang Pu Fen Xi. 2015 Sep;35(9):2526-9. Chinese. PubMed PMID: 26669160. 16: Renganathan V, Madyastha KM. Linalyl Acetate Is Metabolized by Pseudomonas incognita with the Acetoxy Group Intact. Appl Environ Microbiol. 1983 Jan;45(1):6-15. PubMed PMID: 16346182; PubMed Central PMCID: PMC242224. 17: Kim JR, Kang P, Lee HS, Kim KY, Seol GH. Cardiovascular effects of linalyl acetate in acute nicotine exposure. Environ Health Prev Med. 2017 Apr 24;22(1):42. doi: 10.1186/s12199-017-0651-6. PubMed PMID: 29165169; PubMed Central PMCID: PMC5664431. 18: Rao PG, Zutshi U, Pushpangadan P, Sobti SN, Atal CK. Biosynthetic studies on linalool & linalyl acetate in Ocimum canum Sims & Mentha citrata Ehrh. Indian J Exp Biol. 1979 May;17(5):530-2. PubMed PMID: 521071. 19: Hagvall L, Christensson JB. Patch Testing with Main Sensitizers Does Not Detect All Cases of Contact Allergy to Oxidized Lavender Oil. Acta Derm Venereol. 2016 Jun 15;96(5):679-83. doi: 10.2340/00015555-2319. PubMed PMID: 26671837. 20: Igarashi T. Physical and psychologic effects of aromatherapy inhalation on pregnant women: a randomized controlled trial. J Altern Complement Med. 2013 Oct;19(10):805-10. doi: 10.1089/acm.2012.0103. Epub 2013 Feb 14. PubMed PMID: 23410527; PubMed Central PMCID: PMC3804257.

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AI3-20213

AI3-20213

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