CAS 26403-17-8 8-Methylnonanoic acid (HCID 111470)

Overview

8-methyl Nonanoic acid is a medium-chain fatty acid.

Names & identifiers

Preferred name: 8-Methylnonanoic acid
IUPAC: 8-methylnonanoic acid
English name: 8-METHYLNONANOIC ACID
Molecular formula: C10H20O2
Molecular weight: 172.26

Names & synonyms

8-Methylnonanoic acid5963-14-4isocapric acid8-methyl-nonanoic acidNonanoic acid, 8-methyl-YL95S7AP4ZRefChem:1074762680-572-1Isodecanoic acid26403-17-8MFCD00044086UNII-LW5786QCKT

Show more names

UNII:LW5786QCKT8-Methylpelargonic acid8-Methylnonanoic acid,97%8-METHYLNONANOIC ACID 97%

CEKANOIC ACIDLMFA01020247CEKANOIC C10 ACIDLW5786QCKTSCHEMBL633844DTXSID1067207AKOS016845711AT35562

Database identifiers

CAS: 26403-17-8、5963-14-4
PubChem CID: 111470
DTXSID: DTXSID1067207
ChEBI: CHEBI:176811
UNII: LW5786QCKT、YL95S7AP4Z
EC Number: 247-673-9、680-572-1
Nikkaji: J3.153.052K

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 7
Heavy atoms: 12
Formal charge: 0
Complexity: 119

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Organic Acids

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]

Physical DescriptionClear liquid; [ExxonMobil MSDS]

Physicochemical properties

Melting point: 15 · 15-19 °C
Boiling point: 118 · 118-120 °C (2 mmHg)
Density: 0.9047 · 0.9047 (rough estimate)
refractive index: 1.433 · 1.433-1.435
storage temp.: 20 °C · −20°C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: Liquid
pka: 4.78 · 4.78±0.10(Predicted)
color: Clear colorless to yellow
InChI: InChI=1S/C10H20O2/c1-9(2)7-5-3-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
InChIKey: OAOABCKPVCUNKO-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCCCC(C)C
CAS DataBase Reference: 5963 · 5963-14-4
FDA UNII: 95 S7AP4Z · YL95S7AP4Z
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
HS Code: 29159000 · 29159000

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Isodecanoic acid

Isodecanoic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryAn eye irritant that may cause injury on prolonged contact; High vapor concentrations cause eye and respiratory tract irritation; An aspiration hazard by ingestion (may cause lung injury); [ExxonMobil MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Safety data

hs_code: 29159000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26
Hazard statements: H319
Precautionary statements: P305+P351+P338

Chemistry & industry

Uses & manufacturing

Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationIsodecanoic acid: ACTIVE

Applications · 3 items

DescriptionIsodecanoic acid is produced by oxidizing the mixture of aldehydes obtained from tripropylene in the oxo process. It is used in drying agents, PVC stabilizers, and alkyd resins; the copper salt is a wood preservative. Isodecanoic acid may be replaced by versatic acid 10 or neodecanoic acid.

UsesIntermediate for metal salts, ester type lubricants, plasticizers.

UsesIsocapric Acid, can be used for terminal chain branching in fatty alcohols and acids, which has shown to enhance the transdermal permeation. It can also be used for the synthesis of the novel bacterial fatty acid 16-methyl-8(Z)-heptadecenoic Acid.