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Undecylenic acid(CAS No. 112-38-9)

Undecylenic acid C11H20O2 (cas 112-38-9) Molecular Structure

112-38-9 Structure

Identification and Related Records

【Name】
Undecylenic acid
【CAS Registry number】
112-38-9
【Synonyms】
10-Undecenoic acid
【EINECS(EC#)】
203-965-8
【Molecular Formula】
C11H20O2 (Products with the same molecular formula)
【Molecular Weight】
184.28
【Inchi】
InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)
【InChIKey】
FRPZMMHWLSIFAZ-UHFFFAOYSA-N
【Canonical SMILES】
C=CCCCCCCCCC(=O)O
【MOL File】
112-38-9.mol

Chemical and Physical Properties

【Appearance】
Colorless or light yellow liquid
【Density】
0.912
【Melting Point】
23-25℃
【Boiling Point】
275℃
【Vapour】
0mmHg at 25°C
【Refractive Index】
1.447-1.448
【Flash Point】
148℃
【Water】
INSOLUBLE
【Solubilities】
insoluble in water
【HS Code】
29161910
【Storage temp】
Store in a cool, dry place. Store in a tightly closed container.
【Computed Properties】
Molecular Weight:184.2753 [g/mol]
Molecular Formula:C11H20O2
XLogP3:3.9
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:9
Exact Mass:184.14633
MonoIsotopic Mass:184.14633
Topological Polar Surface Area:37.3
Heavy Atom Count:13
Formal Charge:0
Complexity:141
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:9
Conformer Sampling RMSD:0.8
CID Conformer Count:441

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R36/38;R52/53
【Safety Statements 】
S26;S37/39;S61
【Transport】
UN 3261 8/PG 2
【Specification】

The 10-Undecenoic acid, with its CAS registry number 112-38-9, has the IUPAC name of undec-10-enoic acid. For being a kind of colorless liquid with special odour, it is slightly soluble in water and soluble in ethanol and diethyl ether. Besides, its product categories are including Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Omega-Functional Alkanols, Carboxylic Acids, Amines & Halides; Omega-Unsaturated Carboxylic Acids.

The characteristics of this chemical are as follows: (1)ACD/LogP: 3.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 80; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 476; (8)ACD/KOC (pH 7.4): 8; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 37.3; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 54.3 cm3; (15)Molar Volume: 199.829 cm3; (16)Polarizability: 21.526×10-24 cm3; (17)Surface Tension: 33.453 dyne/cm; (18)Density: 0.922 g/cm3; (19)Flash Point: 145.815 °C; (20)Enthalpy of Vaporization: 59.496 kJ/mol; (21)Boiling Point: 300.797 °C at 760 mmHg; (22)Exact Mass: 184.14633; (23)MonoIsotopic Mass: 184.14633; (24)Topological Polar Surface Area: 37.3; (25)Heavy Atom Count: 13; (26)Complexity: 141.

Production of this chemical: This product could be prepared from the direct schizolysis of castor [ricinus] oil. Firstly, pour the castor oil into the stainless steel reactive pan and then heat; Secondly, go through the decompression and destructive distillation to get the distillate; Thirdly have the fractionation to get 10-Undecenoic acid and heptylic acid at the same time.

As to its usage, it is widely applied in many ways. This chemical could be used in the synthesis of spices, and it could also be a kind of antimykotikum drug to cure dermatomycosis.

When you are dealing with this chemical, you should be very cautious. This chemical is irritating to eyes, respiratory system and skin and then may cause inflammation to the skin or other mucous membranes. Being harmful to aquatic organisms, it may cause long-term adverse effects in the aquatic environment. Due to so many dangers, you should take the following instructions. First is to wear suitable protective clothing, gloves and eye/face protection. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, avoid releasing to the environment and you could also refer to special instructions/safety data sheet.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C=CCCCCCCCCC(=O)O
(2)InChI: InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)
(3)InChIKey: FRPZMMHWLSIFAZ-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin 50mg/kg (50mg/kg) ? "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4954, 1982.
mouse LD50 intraperitoneal 960mg/kg (960mg/kg) ? Journal of Investigative Dermatology. Vol. 13, Pg. 145, 1949.
mouse LD50 oral 8150mg/kg (8150mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: EXCITEMENT

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
Journal of Investigative Dermatology. Vol. 13, Pg. 145, 1949.
rat LD50 oral 2500mg/kg (2500mg/kg) ? "Pesticide Index," Frear, E.H., ed., State College, PA, College Science Pub., 1969Vol. 4, Pg. 386, 1969.

【Report】

The 10-Undecenoic acid, with its CAS registry number 112-38-9, has the IUPAC name of undec-10-enoic acid. For being a kind of colorless liquid with special odour, it is slightly soluble in water and soluble in ethanol and diethyl ether. Besides, its product categories are including Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Omega-Functional Alkanols, Carboxylic Acids, Amines & Halides; Omega-Unsaturated Carboxylic Acids.

The characteristics of this chemical are as follows: (1)ACD/LogP: 3.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 80; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 476; (8)ACD/KOC (pH 7.4): 8; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 37.3; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 54.3 cm3; (15)Molar Volume: 199.829 cm3; (16)Polarizability: 21.526×10-24 cm3; (17)Surface Tension: 33.453 dyne/cm; (18)Density: 0.922 g/cm3; (19)Flash Point: 145.815 °C; (20)Enthalpy of Vaporization: 59.496 kJ/mol; (21)Boiling Point: 300.797 °C at 760 mmHg; (22)Exact Mass: 184.14633; (23)MonoIsotopic Mass: 184.14633; (24)Topological Polar Surface Area: 37.3; (25)Heavy Atom Count: 13; (26)Complexity: 141.

Production of this chemical: This product could be prepared from the direct schizolysis of castor [ricinus] oil. Firstly, pour the castor oil into the stainless steel reactive pan and then heat; Secondly, go through the decompression and destructive distillation to get the distillate; Thirdly have the fractionation to get 10-Undecenoic acid and heptylic acid at the same time.

As to its usage, it is widely applied in many ways. This chemical could be used in the synthesis of spices, and it could also be a kind of antimykotikum drug to cure dermatomycosis.

When you are dealing with this chemical, you should be very cautious. This chemical is irritating to eyes, respiratory system and skin and then may cause inflammation to the skin or other mucous membranes. Being harmful to aquatic organisms, it may cause long-term adverse effects in the aquatic environment. Due to so many dangers, you should take the following instructions. First is to wear suitable protective clothing, gloves and eye/face protection. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, avoid releasing to the environment and you could also refer to special instructions/safety data sheet.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C=CCCCCCCCCC(=O)O
(2)InChI: InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)
(3)InChIKey: FRPZMMHWLSIFAZ-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin 50mg/kg (50mg/kg) ? "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4954, 1982.
mouse LD50 intraperitoneal 960mg/kg (960mg/kg) ? Journal of Investigative Dermatology. Vol. 13, Pg. 145, 1949.
mouse LD50 oral 8150mg/kg (8150mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: EXCITEMENT

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
Journal of Investigative Dermatology. Vol. 13, Pg. 145, 1949.
rat LD50 oral 2500mg/kg (2500mg/kg) ? "Pesticide Index," Frear, E.H., ed., State College, PA, College Science Pub., 1969Vol. 4, Pg. 386, 1969.

Use and Manufacturing

【Usage】

Used in perfumes, flavouring agents and plastics, and as a modifying agent in plasticizers and lubricant additives; weed killer and defoliant.

Supplier Location

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