Basic information
- CAS
111-81-9- Standard SMILES
C=CCCCCCCCCC(=O)OC- InChIKey
KISVAASFGZJBCY-UHFFFAOYSA-N- Molecular formula
- C12H22O2
- Average molar mass
- 198.3 g/mol
- Monoisotopic mass
- 198.16197994
Overview
Methyl undecenate is a fatty acid methyl ester of 10-undecenoic acid. It has a role as a metabolite. It is functionally related to a 10-undecenoic acid.
Names & identifiers
- Preferred name
- Methyl 10-undecenoate
- IUPAC
- methyl undec-10-enoate
- English name
- Methyl 10-undecenoate
- Molecular formula
- C12H22O2
- Molecular weight
- 198.3
Names & synonyms
Methyl undec-10-enoate111-81-9METHYL 10-UNDECENOATEMethyl undecylenateMethyl undecenateMethyl undecenoate10-Undecenoic acid, methyl ester10-Undecenoic acid methyl estermethyl 10-undecylenateDTXSID5046566UNII-RWN4DY6S6TRWN4DY6S6T
Show more names
NSC 1273methylundec-10Methyl 10-undecenEleven Methyl-eneMETHYL10-UNDECNOATEMETHYL 10-UNDECENATE
NSC-1273Methyl undec-10-enylateEINECS 203-910-810-HENDECENOIC ACID METHYL ESTERMASKOD MNS 01-10AI3-00647DTXCID3026566FEMA NO. 4253
Database identifiers
- CAS
111-81-9- PubChem CID
- 8138
- DTXSID
DTXSID5046566- ChEMBL
CHEMBL1591973- ChEBI
CHEBI:87493- UNII
- RWN4DY6S6T
- EC Number
- 203-910-8
- Nikkaji
- J45.865A
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 152
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Methyl undec-10-enoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.885-0.891 (20 °C)
Solubility
slightly
Slightly soluble in water
Soluble (in ethanol)
Boiling Point
245.00 to 248.00 °C. @ 760.00 mm Hg
243-247 °C
Melting Point27.5 °C
Refractive Index1.436-1.442
Physical Description
Solid
Colourless liquid; Oily aroma
Physicochemical properties
- Melting point
- 26 · 26-27℃
- Boiling point
- 245 °C · 245 °C (lit.)
- Density
- 0.882 g/mL · 0.882 g/mL at 25 °C (lit.)
- vapor pressure
- 2.1 hPa · 2.1hPa at 25℃
- FEMA
- 4253 · 4253 | METHYL 10-UNDECENOATE
- refractive index
- 20 · n20/D 1.437(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 2 O: · H2O: insoluble
- form
- clear liquid
- Specific Gravity
- 0.882 · 0.882
- color
- Colorless to Light yellow
- Odor
- 100 % · at 100.00 %. fatty waxy citrus earthy fungal rose floral
- Odor Type
- fatty
- biological source
- synthetic
- Water Solubility
- 794 μg/L · 794μg/L at 20℃
- JECFA Number
- 1639 · 1639
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMINGDEODORANT
- InChI
- 1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3
- InChIKey
- KISVAASFGZJBCY-UHFFFAOYSA-N
- SMILES
- COC(=O)CCCCCCCCC=C
- LogP
- 5.3 at · 5.3 at 20℃
- CAS DataBase Reference
- 111 · 111-81-9(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 10 · METHYL 10-UNDECENOATE
- EWG's Food Scores
- 2 · 2
- FDA UNII
- 4 DY6S6T · RWN4DY6S6T
- EPA Substance Registry System
- 10 · 10-Undecenoic acid, methyl ester (111-81-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302+H332-H410
- Precautionary statements
- 261 · P261-P264-P270-P273-P301+P312-P304+P340+P312
- PPE
- Eyeshields, Gloves
- Hazard Codes
- Xn,N
- Risk Statements
- 36 · 36/37/38-20/22
- Safety Statements
- 26 · 26-36/37/39-61-60-24/25
- RIDADR
- 3082 · UN 3082 9 / PGIII
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29161900 · 29161900
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 InhalationAcute · Acute Tox. 4 InhalationAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P273, P301+P317, P304+P340, P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1496 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 10-Undecenoic acid, methyl ester
Status: Active Update: 11-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10072
Methyl-10-undecenoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 10-Undecenoic acid, methyl ester: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3082 9 / PGIII
- hs_code
- 29161900
- risk_code
- 36/37/38-20/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn,N
- safety_code
- 26-36/37/39-61-60-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302+H332-H410
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P261-P264-P270-P273-P301+P312-P304+P340+P312
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information10-Undecenoic acid, methyl ester: ACTIVE
Applications
UsesMethyl 10-undecenoate, unsaturated fatty acid ester, is used to modify commercial silicone monomer, 1,3,5,7-tetramethylcyclotetrasiloxane for the preparation of silicone hollow nano/microstructures in water.
UsesMethyl 10-undecenoate is an unsaturated fatty acid ester that can be used as a substrate: To prepare bifunctional polymer precursors via hydroformylation reaction. To synthesize α,ω-ester amides via aminocarbonylation in the presence of palladium catalyst. To modify commercial silicone monomer, 1,3,5,7-tetramethylcyclotetrasiloxane, for the preparation of silicone hollow nano/microstructures in water by hydrosilylation reaction.
General DescriptionMethyl 10-undecenoate is the chain stopper in the polymerization of long-chain aliphatic α,ω-diene through acyclic diene metathesis (ADMET). This helps in tuning the molecular weight of the resulting polyester in a range varying from 10 to 45 kDa.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Additional notes
DefinitionChEBI: A fatty acid methyl ester of 10-undecenoic acid.
Related reactions
5 records
Compound notes
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