2-Butylhexanoic acid

HCID 18379

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 3115-28-4
Standard SMILES: CCCCC(CCCC)C(=O)O
InChIKey: KQYRYPXQPKPVSP-UHFFFAOYSA-N
Molecular formula: C10H20O2
Average molar mass: 172.26 g/mol
Monoisotopic mass: 172.14632988

Overview

RN given refers to parent cpd; structure given in first source

Names & identifiers

Preferred name: 2-Butylhexanoic acid
IUPAC: 2-butylhexanoic acid
English name: 2-Butylhexanoic acid
Molecular formula: C10H20O2
Molecular weight: 172.26

Names & synonyms

2-Butylhexanoic acid3115-28-4HEXANOIC ACID, 2-BUTYL-Di-n-butylacetic acidDibutylacetic acid2,2-Dibutylacetic acidNSC-8437P7E7U5ZG2DTXSID20876163RefChem:4408792,2-BBAADTXCID90201120

Show more names

Butylhexans?urea-butylcaproicacid2-butylcaproicacidaceticacid,dibutyl-RARECHEM AL BE 09142-butyl-hexanoicacihexanoicacid,2-butyl-2,2-dibutylaceticacid

869-208-4NSC 843MFCD01723365BRN 17582372-butyl-hexanoic acidSCHEMBL593706NSC843AKOS006277103

Database identifiers

CAS: 3115-28-4
PubChem CID: 18379
DTXSID: DTXSID20876163
UNII: 7P7E7U5ZG2
EC Number: 869-208-4
Nikkaji: J362.526E

Properties

Computed structural properties

XLogP: 3.2
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: 113

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

LogP3.34

Physicochemical properties

storage temp.: Store at room temperature
Appearance: Colorless to light yellow Liquid
FDA UNII: 7 P7E7U5ZG2 · 7P7E7U5ZG2
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501
Toxicity: 50 · mouse,LD50,intraperitoneal,340mg/kg (340mg/kg),BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)BEHAVIORAL: ATAXIA,Neuropharmacology. Vol. 24, Pg. 427, 1985.

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, 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.

Hazard information

Regulatory InformationHexanoic acid, 2-butyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Toxicity: mouse,LD50,intraperitoneal,340mg/kg (340mg/kg),BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)BEHAVIORAL: ATAXIA,Neuropharmacology. Vol. 24, Pg. 427, 1985.
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H332
Precautionary statements: P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501