Methyl undecanoate

methyl n-undecanoate · Methylundecylate · Methyl undecanate · UNDECANOIC METHYL · METHYL UNDECANOATE · C11:0 METHYL ESTER · methyln-undecanoate · RARECHEM AL BF 0156

https://huagongshe.com/en/chemical/15607

Identifiers & Physical Properties

CAS No.	1731-86-8
Molecular formula	C12H24O2
Average molar mass	200.32 g/mol
Monoisotopic mass	200.17763 g/mol
SMILES	CCCCCCCCCCC(=O)OC
InChIKey	XPQPWPZFBULGKT-UHFFFAOYSA-N
PubChem CID	15607
ChEBI	CHEBI:87527
EC No.	217-053-2
DTXSID	DTXSID3061922

Chemical & Physical Properties

XLogP	5.2
Topological polar surface area	26.3
Hydrogen bond donors	0
Hydrogen bond acceptors	2
Rotatable bonds	10
Heavy atoms	14
Formal charge	0
Complexity	132
Kovats Retention Index	14101407141114221419142014061414140514081404.81409.81421.51422.51427142914321427.81430169417031710166516951699173216721686.71696.61701.81704.61705.71706.61711.61728.7
Melting point	-10°C
Boiling point	247-249 °C
Density	0.872 g/mL at 25 °C (lit.)
Refractive index	n20/D 1.429(lit.)
Flash point	109°C
Storage conditions	2-8°C
Solubility	Chloroform (Slightly), Methanol (Slightly)Soluble in ethanol, and ether. Insoluble in water.
Physical state	Liquid
Color	Clear colorless to pale yellow
Odor	at 100.00 %. fatty waxy fruity
Odor type	waxy
BRN	1762129
InChI	1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-11H2,1-2H3
InChIKey	XPQPWPZFBULGKT-UHFFFAOYSA-N
SMILES	CCCCCCCCCCC(=O)OC
LogP (partition coefficient)	4.861 (est)
CAS DataBase Reference	1731-86-8(CAS DataBase Reference)
FDA UNII	K67YZ97W6C
EPA Substance Registry System	Methyl undecanoate (1731-86-8)
UNSPSC Code	85151701
NACRES	NA.25
GHS pictogram	GHS05
Signal word	Danger
GHS hazard statements	H318
GHS precautionary statements	P280-P305+P351+P338+P310
Personal protective equipment (PPE)	Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard symbols	Xi
Risk statements (R)	41
Safety statements (S)	23-24/25-39-26
Water hazard class (WGK)	3
RTECS number	YQ2573000
TSCA inventory status	TSCA listed
Customs code	29159000
Storage class	10 - Combustible liquids
Hazard class	Eye Dam. 1
Toxicity	mouse,LDLo,intravenous,48mg/kg (48mg/kg),Journal of the Reticuloendothelial Society. Vol. 3, Pg. 250, 1966.

Safety & Regulations

GHS classification	This chemical does not meet GHS hazard criteria for 77.8% (7 of 9) of all reports.DangerH318 (22.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)Aggregated GHS information provided per 9 reports by companies from 2 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 7 of 9 reports by companies.There is 1 notification provided by 2 of 9 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Regulatory information	Chemical: Undecanoic acid, methyl esterUndecanoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other safety information	IMAP assessments - Undecanoic acid, methyl ester: Human health tier I assessmentEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and Categories	Eye Dam. 1 (22.2%)
Personal protective equipment (PPE)	Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Water hazard class (WGK)	3
TSCA inventory status	TSCA listed
RTECS number	YQ2573000
Customs code	29159000
Toxicity	mouse,LDLo,intravenous,48mg/kg (48mg/kg),Journal of the Reticuloendothelial Society. Vol. 3, Pg. 250, 1966.
Risk statements (R)	41
Signal word

Applications & Uses

Uses

Methyl undecanoate is used as plasticizer in polymers. It is used as fragrance agent in aroma and flavor Chemicals.