Decanoic acid, 2-methyl-

HCID 91167

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 137765-21-0
Standard SMILES: CCCCCCCCC(C)C(=O)O
InChIKey: SAOSCTYRONNFTC-UHFFFAOYSA-N
Molecular formula: C11H22O2
Average molar mass: 186.29 g/mol
Monoisotopic mass: 186.16197994

Names & identifiers

Preferred name: Decanoic acid, 2-methyl-
IUPAC: 2-methyldecanoic acid
English name: 2-Methyl decanoic acid
Molecular formula: C11H22O2
Molecular weight: 186.29

Names & synonyms

24323-23-7Decanoic acid, 2-methyl-EINECS 246-163-3DTXSID40884902RefChem:585481DTXCID408762662-Methyldecanoic acid2-methyl decanoic acid2-METHYLDECANOICACID2-methyl-decanoic acidMFCD00060857137765-21-0

Show more names

a-methylcapricacid2-methyl-decanoicaciDecanoicacid,2-methyl-

(+)-2-metyl decanoic acid(+)-2-methyl decanoic acidSCHEMBL276738SCHEMBL276739orb1986156SCHEMBL8145657SCHEMBL27701733DTXSID90275881

Database identifiers

CAS: 137765-21-0、24323-23-7
PubChem CID: 91167
ChEBI: CHEBI:179387
EC Number: 246-163-3
Nikkaji: J287.213G

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 8
Heavy atoms: 13
Formal charge: 0
Complexity: 132

Physicochemical properties

Boiling point: 278.57 °C · 278.57°C (estimate)
Density: 0.8978 · 0.8978 (rough estimate)
refractive index: 1.4221 · 1.4221 (estimate)
pka: 4.83 · 4.83±0.21(Predicted)
LogP: 4.108 · 4.108 (est)
EPA Substance Registry System: 2 · Decanoic acid, 2-methyl- (24323-23-7)
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.