methyl octine carbonate

Methyl octine carbonate, also known as methyl 2-nonynoate, is an aliphatic ester with the molecular formula C₁₀H₁₆O₂ characterized by a high-purity, pale yellow to colorless liquid appearance. This compound is known for its distinctly green, floral odor with notes reminiscent of violet leaf, melon, cucumber, and tropical fruits. It is alternatively referred to by several synonyms including methyl non-2-ynoate and non-2-ynoic acid methyl ester. Detailed chemical information is available from authoritative sources including ChEBI. Industrially, it is synthesized for use as a flavoring and fragrance ingredient, often derived through esterification of corresponding acids and alcohols. Its odor characteristics support applications in perfumery and flavor enhancement.

Methyl octine carbonate does not naturally occur but is synthetically produced for its application in the flavor and fragrance industries. Its primary use leverages its strong green and floral odor profile that includes melon, cucumber, violet leaf, and tropical fruity notes. This makes it particularly valuable in creating fruity and floral notes in perfumery and as a flavoring agent, especially in tea and related beverage flavors. The compound is used under guidelines set by the IFRA (International Fragrance Association) Standard (Global), which regulates its concentration in finished products to minimize dermal sensitization risks. Additionally, it finds application in cosmetic formulations as a perfuming agent where controlled usage levels ensure safety and effectiveness.

Methyl octine carbonate is a moderately volatile ester with a molecular weight of approximately 168.24 g/mol. It has a specific gravity between 0.916 and 0.918 at 25 °C and a refractive index ranging from 1.448 to 1.45 at 20 °C, indicating its liquid state under ambient conditions. The boiling point is reported at 121 to 122 °C under a pressure of 20 mm Hg. Its estimated logP value of 3.7 suggests moderate lipophilicity, influencing its solubility and diffusion characteristics in formulations. The compound is soluble in alcohol, dipropylene glycol, and paraffin oil, with limited solubility in water (~142.5 mg/L at 25 °C). It exhibits a flash point of 214 °F (approximately 101 °C), which is relevant for handling and storage considerations. Shelf life extends to 24 months or more under cool, dry, and protected storage conditions. Stability in detergents and soaps is notable, supporting its use in various product types.

(IUPAC):	Atomic Weights of the Elements 2011 (pdf)
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(IUPAC):	Periodic Table of the Elements
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HMDB (The Human Metabolome Database):	HMDB31273
FooDB:	FDB003317
Export Tariff Code:	2916.19.5000
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Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 38 - Irritating to skin. R 43 - May cause sensitisation by skin contact. S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 - Wear suitable gloves and eye/face protection.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
Acute toxicity, Oral (Category 4), H302
GHS Label elements, including precautionary statements
Pictogram
Signal word	Warning
Hazard statement(s)
H302 - Harmful if swallowed
Precautionary statement(s)
P264 - Wash skin thouroughly after handling. P270 - Do not eat, drink or smoke when using this product. P301 + P312 - IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P330 - Rinse mouth. P501 - Dispose of contents/ container to an approved waste disposal plant.
Human Experience:
1 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 2220 mg/kg FCTXAV 13,871,1975 oral-rat LD50 2220 mg/kg Food and Cosmetics Toxicology. Vol. 13, Pg. 871, 1975.
Dermal Toxicity:
skin-rabbit LD50 5000 mg/kg FCTXAV 13,871,1975
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavor and fragrance agents
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
IFRA Critical Effect:
Dermal sensitization
IFRA fragrance material specification:
	Should not be used such that the level in finished cosmetic products exceeds 0.002%. When used alone level in the finished cosmetic products should not exceed 0.01%. When present in combination, the combined level in the finished product should not exceed 0.01% of which methyl heptine carbonate should not be more than 0.002%
	View the IFRA Standard
View IFRA Standards Library for complete information.
Please review Amendment 49 IFRA documentation for complete information.
IFRA RESTRICTION LIMITS IN THE FINISHED PRODUCT (%):
Category 1: Products applied to the lips
0.0018 %
Category 2: Products applied to the axillae
0.00055 %
Category 3: Products applied to the face/body using fingertips
0.011 %
Category 4: Products related to fine fragrance
0.010 %
	Category 5: Products applied to the face and body using the hands (palms), primarily leave-on
Category 5A: Body lotion products applied to the body using the hands (palms), primarily leave-on
0.0026 %
Category 5B: Face moisturizer products applied to the face using the hands (palms), primarily leave-on
0.0026 %
Category 5C: Hand cream products applied to the hands using the hands (palms), primarily leave-on
0.0026 %
Category 5D: Baby Creams, baby Oils and baby talc
0.0026 %
Category 6: Products with oral and lip exposure
0.0061 %
	Category 7: Products applied to the hair with some hand contact
Category 7A: Rinse-off products applied to the hair with some hand contact
0.021 %
Category 7B: Leave-on products applied to the hair with some hand contact
0.021 %
Category 8: Products with significant anogenital exposure
0.0011 %
Category 9: Products with body and hand exposure, primarily rinse off
0.020 %
	Category 10: Household care products with mostly hand contact
Category 10A: Household care excluding aerosol products (excluding aerosol/spray products)
0.072 %
Category 10B: Household aerosol/spray products
0.072 %
	Category 11: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate
Category 11A: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
0.040 %
Category 11B: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
0.040 %
Category 12: Products not intended for direct skin contact, minimal or insignificant transfer to skin
No Restriction
	Notes:
IFRA FLAVOR REQUIREMENTS:
Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards.
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 3
Click here to view publication 3
		average usual ppm	average maximum ppm
baked goods:		-	2.20000
beverages(nonalcoholic):		-	0.69000
beverages(alcoholic):		-	-
breakfast cereal:		-	-
cheese:		-	-
chewing gum:		-	-
condiments / relishes:		-	10.00000
confectionery froastings:		-	-
egg products:		-	-
fats / oils:		-	-
fish products:		-	-
frozen dairy:		-	0.28000
fruit ices:		-	0.28000
gelatins / puddings:		0.02000	0.12000
granulated sugar:		-	-
gravies:		-	-
hard candy:		-	0.61000
imitation dairy:		-	-
instant coffee / tea:		-	-
jams / jellies:		-	-
meat products:		-	-
milk products:		-	-
nut products:		-	-
other grains:		-	-
poultry:		-	-
processed fruits:		-	-
processed vegetables:		-	-
reconstituted vegetables:		-	-
seasonings / flavors:		-	-
snack foods:		-	-
soft candy:		-	-
soups:		-	-
sugar substitutes:		-	-
sweet sauces:		-	-

Safety references

European Food Safety Authority (EFSA) reference(s):

Scientific Opinion on Flavouring Group Evaluation 71: Consideration of aliphatic, linear, alpha,beta-unsaturated carboxylic acids and related esters View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 95 (FGE.95): Consideration of aliphatic, linear or branched-chain saturated and unsaturated alcohols, aldehydes, acids and related esters evaluated by JECFA (69th meeting) structurally related to esters of branched- and straight-chain aliphatic saturated primary alcohols and of one secondary alcohol, and branched- and straight-chain unsaturated carboxylic acids evaluated by EFSA in FGE.05Rev1 (2008) View page or View pdf

EPI System: View

Toxicology Citations:Search

EPA Substance Registry Services (TSCA):111-80-8

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :8137

National Institute of Allergy and Infectious Diseases:Data

SCCNFP:opinion

WGK Germany:2

methyl non-2-ynoate

Chemidplus:0000111808

RTECS:RB3450000 for cas# 111-80-8