4-Tert-butylcyclohexane-1-carboxylic acid (HCID 136759)

Names & identifiers

Preferred name: 4-Tert-butylcyclohexane-1-carboxylic acid
IUPAC: 4-tert-butylcyclohexane-1-carboxylic acid
English name: 4-TERT-BUTYLCYCLOHEXANECARBOXYLIC ACID
Molecular formula: C11H20O2
Molecular weight: 184.28

Names & synonyms

4-tert-Butylcyclohexane-1-carboxylic acidcis-4-tert-Butylcyclohexanecarboxylic acidRefChem:526870611-163-8678-174-8943-29-35451-55-8trans-4-tert-Butylcyclohexanecarboxylic acid4-tert-Butylcyclohexanecarboxylic acid943-28-2trans-4-(tert-Butyl)cyclohexanecarboxylic acid4-(tert-butyl)cyclohexanecarboxylic acid

Show more names

4-tert-butyl-1-cyclohexanecarboxylic acid4-tert-Butylcyclohexanecarboxylic acid 99%4-(1,1-DIMETHYLETHYL)CYCLOHEXANECARBOXYLIC ACID4-TERT-BUTYLCYCLOHEXANECARBOXYLIC ACID (CIS+TRANS)Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)-4-tert-Butylcyclohexanecarboxylic acid, predomintly trans4-tert-butylcyclohexanecarboxylic acid, predominantly trans4-TERT-BUTYLCYCLOHEXANECARBOXYLIC ACID (CIS- AND TRANS- MIXTURE)

trans-4-tert-Butylcyclohexanoic acidCis-4-(tert-butyl)cyclohexanecarboxylic acidMFCD00042622MFCD00466237MFCD08276286Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)-, cis-Cyclohexanecarboxylicacid, 4-(1,1-dimethylethyl)-, cis-Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)-, trans-

Database identifiers

CAS: 5451-55-8、943-28-2、943-29-3
PubChem CID: 136759
DTXSID: DTXSID70241408
ChEBI: CHEBI:87689
EC Number: 611-163-8、678-174-8、678-217-0
Nikkaji: J139.824E、J139.825C、J236.185J

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 183

Physicochemical properties

Melting point: 148 °C · 148 °C (lit.)
Boiling point: 282.9 · 282.9±8.0 °C(Predicted)
Density: 0.996 · 0.996±0.06 g/cm3(Predicted)
storage temp.: 30 °C · Store below +30°C.
solubility: soluble in Methanol
form: powder to crystal
pka: 4.92 · 4.92±0.10(Predicted)
color: White to Almost white
BRN: 2043187 · 2043187
InChI: InChI=1S/C11H20O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKey: QVQKEGYITJBHRQ-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCC(C(C)(C)C)CC1
CAS DataBase Reference: 5451 · 5451-55-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
HS Code: 2916200090 · 2916200090
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationStatus: No longer Valid Update: 26-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30301

Hazard Classes and Categories · 3 items

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

Regulatory information

Regulatory InformationStatus: No longer Valid Update: 26-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30301

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2916200090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
REACH Registrations: Inactive
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 3 items

Uses4-tert-Butylcyclohexanecarboxylic acid may be used in the preparation of N-((S)-3-(4-(7-chloroquinolin-4-yl)piperazin-1-yl)-1-henylpropyl)-4-tert-butylcyclohexanecarboxamide.

Uses4-tert-Butylcyclohexanecarboxylic Acid has been used as a reactant in the synthesis of cycloalkylamide derivatives as inhibitors of soluble epoxide hydrolase.

General Descriptiondelta pKa between the two stereoisomers of 4-tert-butylcyclohexanecarboxylic acid has been studied using 1H and 13C NMR. Preparation of cis- and trans-4-tert- butylcyclohexanecarboxylic acid has been reported.

Upstream & downstream products

Upstream raw materials

Downstream products

4-TERT-BUTYLCYCLOHEXYLAMINE

Suppliers42 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Additional notes · 1 item

DefinitionChEBI: Trans-4-tert-butylcyclohexanecarboxylic acid is a monocarboxylic acid that is cyclohexanecarboxylic acid substituted by a tert-butyl group at position 4 (the trans-stereoisomer). It has a role as a metabolite. It derives from a hydride of a cyclohexane.