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methyl heptine carbonate

Chemical Structure

General Material Information

Preferred name methyl heptine carbonate
Trivial Name Methyl 2-octynoate
Short Description methyl 2-octynoate
Formula C9 H14 O2
CAS Number 111-12-6
Deleted CAS Number 53073-28-2
FEMA Number 2729
Flavis Number 9.158
ECHA Number 203-836-6
FDA UNII 0TTP6YT2T3
Nikkaji Number J22.135J
Beilstein Number 1756887
MDL MFCD00009530
COE Number 481
xLogP3-AA 3.20 (est)
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 1357 methyl 2-octynoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 111-12-6 ; METHYL 2-OCTYNOATE
Synonyms
  • folione (Givaudan)
  • folione FCC (Givaudan)
  • methyl 2-octinate
  • methyl 2-octynate
  • methyl 2-octynoate
  • methyl hept-1-yne-1-carboxylate
  • methyl heptin carbonate
  • methyl heptyl carbonate
  • methyl heptyne carbonate
  • methyl oct-2-ynoate
  • methyl pentyl acetylene carboxylate
  • methyl pentylacetylenecarboxylate
  • methyl-N-hept-1-yne-1-carboxylate
  • oct-2-ynoic acid methyl ester
  • 2-octynoic acid methyl ester
  • 2-octynoic acid, methyl ester
  • 2-Octynoic acid, methyl ester
  • Folione
  • Vert de violette, artificial
  • NSC 72098

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB31302
FooDB:FDB003354
Export Tariff Code:2916.19.5000
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 154.208984375
Specific gravity @ 25 °C
Pounds per Gallon 7.647 to 7.689
Refractive Index 1.446 to 1.449 @ 20 °C
Boiling Point 217 to 220°C @ 760 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 0.125 mmHg @ 25 °C
Flash Point TCC Value 88.89 °C TCC
logP (o/w) 3.22 est
Shelf life 12 months (or longer if stored properly.)
Storage notes Store in cool, dry place in tightly sealed containers, protected from heat and light.
Solubility
alcohol Yes
dipropylene glycol Yes
fixed oils Yes
water, 433.9 mg/L @ 25 °C (est) Yes
water No
glycerin No
Stability
non-discoloring in most media Unspecified

Organoleptic Properties

Odor Type: Green
green, leafy, waxy, violet, cucumber, vegetable, fruity, fatty, melon, violet leaf, floral
Odor strength high , recommend smelling in a 1.00 % solution or less
Substantivity 240 hour(s) at 100.00 %
Luebke, William tgsc, (1986) At 1.00 % in dipropylene glycol. green leafy waxy violet cucumber
Mosciano, Gerard P&F 22, No. 1, 57, (1997) Green, vegetative, fruity, fatty, waxy, cucumber, melon and violet leaf-like with floral nuances
Flavor Type: Green
green, vegetable, fatty, fruity, melon rind, cucumber, mushroom, dairy
Mosciano, Gerard P&F 22, No. 1, 57, (1997) At 15.00 ppm. Green, vegetative, fatty, fruity, rindy, melon and cucumber with mushroom and dairy nuances
Melon type flavors, especially cantaloupe and strawberry. Useful for a variety of tea flavors. Strong, sweet melon character

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 22 - Harmful if swallowed.
R 38 - Irritating to skin.
R 43 - May cause sensitisation by skin contact.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
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)
Flammable liquids (Category 4), H227
Acute toxicity, Oral (Category 4), H302
Skin irritation (Category 2), H315
GHS Label elements, including precautionary statements
Pictogramexclamation-mark.jpg
Signal word Warning
Hazard statement(s)
H227 - Combustible liquid
H302 - Harmful if swallowed
H315 - Causes skin irritation
Precautionary statement(s)
P210 - Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P264 - Wash skin thouroughly after handling.
P270 - Do not eat, drink or smoke when using this product.
P280 - Wear protective gloves/protective clothing/eye protection/face protection.
P301 + P312 - IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P302 + P352 - IF ON SKIN: wash with plenty of soap and water.
P330 - Rinse mouth.
P332 + P313 - IF SKIN irritation occurs: Get medical advice/attention.
P362 - Take off contaminated clothing and wash before reuse.
P370 + P378 - In case of fire: Use dry sand, dry chemical or alcohol-resistant foam for extinction.
P403 + P235 - Store in a well-ventilated place. Keep cool.
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 1530 mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 375, 1979.

Dermal Toxicity:
skin-rabbit LD50 3300 mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 375, 1979.

Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
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
0.0085 %
Category 2: Products applied to the axillae
0.0025 %
Category 3: Products applied to the face/body using fingertips
0.051 %
Category 4: Products related to fine fragrance
0.047 %
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
0.012 %
Category 5B: Face moisturizer products applied to the face using the hands (palms), primarily leave-on
0.012 %
Category 5C: Hand cream products applied to the hands using the hands (palms), primarily leave-on
0.012 %
Category 5D: Baby Creams, baby Oils and baby talc
0.012 %
Category 6: Products with oral and lip exposure
0.028 %
Category 7: Products applied to the hair with some hand contact
Category 7A: Rinse-off products applied to the hair with some hand contact
0.096 %
Category 7B: Leave-on products applied to the hair with some hand contact
0.096 %
Category 8: Products with significant anogenital exposure
0.005 %
Category 9: Products with body and hand exposure, primarily rinse off
0.092 %
Category 10: Household care products with mostly hand contact
Category 10A: Household care excluding aerosol products (excluding aerosol/spray products)
0.33 %
Category 10B: Household aerosol/spray products
0.33 %
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
0.18 %
Category 11B: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
0.18 %
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.

Maximised Survey-derived Daily Intakes (MSDI-EU): 18.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 38.00 (μg/capita/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
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 ppmaverage maximum ppm
baked goods: -1.40000
beverages(nonalcoholic): -0.15000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: 13.0000020.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -0.30000
fruit ices: -0.30000
gelatins / puddings: 1.700001.70000
granulated sugar: --
gravies: --
hard candy: -1.40000
imitation dairy: --
instant coffee / tea: --
jams / jellies: -0.23000
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 Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

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

Scientific Opinion on Flavouring Group Evaluation 71 Revision 1 (FGE.71Rev1): consideration of aliphatic, linear, a,ß-unsaturated alcohols, aldehydes, carboxylic acids, and related esters evaluated by JECFA (63rd and 69th meeting) structurally related to flavouring substances evaluated in FGE.05Rev3
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):111-12-6
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :8092
National Institute of Allergy and Infectious Diseases:Data
SCCNFP:opinion
WGK Germany:2
methyl oct-2-ynoate
Chemidplus:0000111126
RTECS:RI2735000 for cas# 111-12-6