Basic information
- CAS
26896-18-4- Standard SMILES
CC(C)CCCCCC(=O)O- InChIKey
XZOYHFBNQHPJRQ-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067982
Overview
7-methyloctanoic acid is a branched-chain saturated fatty acid consisting of octanoic acid carrying a 7-methyl group. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid.
Names & identifiers
- Preferred name
- Isononanoic acid
- IUPAC
- 7-methyloctanoic acid
- English name
- Isononanoic acid
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
7-methyloctanoic acidISONONANOIC ACID693-19-626896-18-4isopelargonic acidOctanoic acid, 7-methyl-M3MIU88L6UUNII-M3MIU88L6UCHEBI:37108DTXSID108831297-methyl-octanoateisononanate
Show more names
7-methyloctanoicaciXZOYHFBNQHPJRQ-UHFFFAOYSA-N
isononanoateisopelargonate7-Methylcaprylate7-Methyl caprylateRefChem:149597DTXCID807915DTXSID2027915248-092-3
Database identifiers
- CAS
26896-18-4、693-19-6- PubChem CID
- 33635
- DTXSID
DTXSID10883129- ChEBI
CHEBI:37108- UNII
- M3MIU88L6U
- EC Number
- 248-092-3
- Nikkaji
- J249.078A
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 108
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Physicochemical properties
- Melting point
- 3 · 3-5 °C
- Boiling point
- 246.47 °C · 246.47°C (estimate)
- Density
- 0.9113 · 0.9113 (rough estimate)
- refractive index
- 1.4159 · 1.4159 (estimate)
- solubility
- Acetonitrile (Slightly), Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Oil
- pka
- 4.78 · 4.78±0.10(Predicted)
- color
- Colourless to Pale Yellow
- LogP
- 3.25 · 3.250 (est)
- FDA UNII
- 3 MIU88L6U · M3MIU88L6U
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 18% (33 of 183) of reports.
Danger
H302 (59%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 183 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Isononanoic acid
Status: Active Update: 10-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26602
Isononanoic 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.
Hazard Classes and CategoriesAcute Tox. 4 (59%)
Chemistry & industry
Uses & manufacturing
Household ProductsInformation on 2 consumer products that contain Isononanoic acid in the following categories is provided:
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationIsononanoic acid: ACTIVE
Applications
UsesIsopelargonic Acid is an intermediate used to prepare Nordihydrocapsaicin (N672600) which is a capsaicinoid and analog and congener of capsaicin in chili peppers.
Suppliers40 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
山东泰诚生物科技有限公司18769832557 18769832557 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
山东金悦源新材料有限公司18615186228 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海微佳禾生物科技有限公司17502176150; 17502176150 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
Related reactions
9 records
Compound notes
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