1-Methylcyclohexanecarboxylic acid

HCID 70744CAS 1123-25-7
Substructure searchFind similar structures

Basic information

Standard SMILES
CC1(C(=O)O)CCCCC1
InChIKey
REHQLKUNRPCYEW-UHFFFAOYSA-N
Molecular formula
C8H14O2
Average molar mass
142.2 g/mol
Monoisotopic mass
142.09937969

Overview

inducer of neuroblastoma morphological differentiation; RN given refers to parent cpd

Names & identifiers

Preferred name
1-Methylcyclohexanecarboxylic acid
IUPAC
1-methylcyclohexane-1-carboxylic acid
English name
1-Methyl-1-cyclohexanecarboxylic acid
Molecular formula
C8H14O2
Molecular weight
142.2

Names & synonyms

1-Methylcyclohexanecarboxylic acid1123-25-7Cyclohexanecarboxylic acid, 1-methyl-DTXSID10149979methyl-CCARefChem:76376DTXCID1072470214-371-31-Methylcyclohexane-1-carboxylic acid1-Methyl-1-cyclohexanecarboxylic acid1-Methylcyclohexylcarboxylic acidMFCD00001463
Show more names
1-methyl-cyclohexanecarboxylicaciSKL089METHYL-CYCLO-HEXANOICACID1-methyl-1-cyclohexanoicacid1-Carboxy-1-methylcyclohexane1-methylcyclohexylcarboxylicacid
EINECS 214-371-3SCHEMBL18449EC 214-371-31-Methyl cyclohexanecarboxylic acid1-methyl-cyclohexanecarboxylic acid1-methylcyclohexane carboxylic acid4-09-00-00041 (Beilstein Handbook Reference)SY004269

Database identifiers

CAS
1123-25-7
PubChem CID
70744
DTXSID
DTXSID10149979
EC Number
214-371-3
Nikkaji
J135.794H

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
10

Physicochemical properties

Melting point
36 · 36-39 °C(lit.)
Boiling point
234 °C · 234 °C(lit.)
Density
1.0037 · 1.0037 (rough estimate)
refractive index
1.46 · 1.4600 (estimate)
Flash point
213 °F · 213 °F
storage temp.
Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 27-02-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/12491

Cyclohexanecarboxylic acid, 1-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (25%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
rtecs
GU8585500
hs_code
29162000
Toxicity
mouse,LD50,intraperitoneal,860mg/kg (860mg/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

Chemistry & industry

Applications · 2 items

Uses1-Methyl-1-cyclohexanecarboxylic acid was used as internal standard during the determination of valproic acid metabolites. Also been used as an anticonvulsant drug and causes maturation of murine neuroblastoma cells in vitro. Used in the synthesis of p38 map kinase.

General Description1-Methyl-1-cyclohexanecarboxylic acid is the structural analog of valproic acid and its pharmacokinetic action has been studied in female Sprague-Dawley rats.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

Related reactions

33 records
New reaction record

Linked notes

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