Cyclohexanepropanoic acid

HCID 69702CAS 701-97-3
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)CCC1CCCCC1
InChIKey
HJZLEGIHUQOJBA-UHFFFAOYSA-N
Molecular formula
C9H16O2
Average molar mass
156.22 g/mol
Monoisotopic mass
156.11502975

Names & identifiers

Preferred name
Cyclohexanepropanoic acid
IUPAC
3-cyclohexylpropanoic acid
English name
Cyclohexanepropionic acid
Molecular formula
C9H16O2
Molecular weight
156.22

Names & synonyms

3-Cyclohexylpropanoic acidCyclohexanepropionic acid3-Cyclohexylpropionic acidCyclohexanepropanoic acidCyclohexylpropionic acid3-cyclohexanepropanoic acidUNII-U36W9HNV6DU36W9HNV6DNSC 404945NSC-404945EINECS 211-861-9AI3-14244
Show more names
3-CycLohexanepropionic acidCinacalcet Impurity 79CyclohexanepropionicacicyclohexanepropanoicacidCYCLOHEXYL PROPIONIC ACID
.beta.-Cyclohexylpropionic acidDTXSID6061028EC 211-861-9beta-Cyclohexylpropionic acidRefChem:129594Cyclohexanepropionic acid (8CI)DTXCID2046622HJZLEGIHUQOJBA-UHFFFAOYSA-N

Database identifiers

CAS
701-97-3
PubChem CID
69702
DTXSID
DTXSID6061028
ChEMBL
CHEMBL1231997
UNII
U36W9HNV6D
EC Number
211-861-9
Nikkaji
J70.183A

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
11

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point
14 · 14-17 °C (lit.)
Boiling point
275.8 °C · 275.8 °C (lit.)
Density
0.912 g/mL · 0.912 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.464(lit.)
Flash point
230 °F · >230 °F
storage temp.
Inert atmosphere,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (70.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 137 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Cyclohexanepropanoic acid

Status: Active Update: 30-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/12694

3-Cyclohexylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (70.1%)

Safety data

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
hs_code
29162000
risk_code
36/37/38-22
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationCyclohexanepropanoic acid: ACTIVE
Applications · 2 items

Uses3-Cyclohexylpropionic acid can be used to produce 3-cyclohexyl-propionyl chloride. It is used as pharmaceutical intermediates in organic synthesis. It can also be used for the synthesis of pineapple esters.

Uses3-Cyclohexanepropionic acid can be used: As a starting material in the synthesis of 2-[(1,2,4-triazol-3-yl)thio]acetamide derivatives for in vitro paraoxonase-1 (PON1) studies.To synthesize chemical intermediates such as cyclohexanepropanenitrile , cyclohexanepropanamide , cyclohexanepropanol , and 1-oxaspiro[4.5]decan-2-one .

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]
Wuhan Chemwonders Technology Inc.027-85778276 · [email protected]

Related reactions

37 records
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Linked notes

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