Basic information
- CAS
21531-46-4- Standard SMILES
O=C1CCC[C@H](C(=O)O)C1- InChIKey
WATQNARHYZXAGY-YFKPBYRVSA-N- Molecular formula
- C7H10O3
- Average molar mass
- 142.15 g/mol
- Monoisotopic mass
- 142.06299418
Names & identifiers
- Preferred name
- (1S)-3-Oxocyclohexane-1-carboxylic acid
- IUPAC
- (1S)-3-oxocyclohexane-1-carboxylic acid
- English name
- ethyl (1R)-3-oxidanylidenecyclohexane-1-carboxylate
- Molecular formula
- C7H10O3
- Molecular weight
- 142.15
Names & synonyms
21531-46-4(1S)-3-Oxocyclohexane-1-carboxylic acid(S)-3-Oxocyclohexane-1-carboxylic acid(S)-3-oxocyclohexanecarboxylic acidMFCD19229682(1S)-3-oxocyclohexanecarboxylic acidethyl (1R)-3-oxidanylidenecyclohexane-1-carboxylateSCHEMBL15043867ZB1699AKOS006378334(+/-)-3-oxocyclohexanecarboxylic acid(1S)-3-Oxocyclohexane-1-carboxylicacid
Show more names
PS-16963SY279549Cyclohexanecarboxylic acid, 3-oxo-, (S)-CS-0438370Cyclohexanecarboxylic acid, 3-oxo-, (1S)-D96696F764845
Database identifiers
- CAS
21531-46-4- PubChem CID
- 12924366
- EC Number
- 183-026-6
- Nikkaji
- J1.726.582B
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- Melting point
- 69.5 · 69.5-70.5 °C
- Boiling point
- 309.7 · 309.7±35.0 °C(Predicted)
- Density
- 1.233 · 1.233±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 4.72 · 4.72±0.20(Predicted)
- Appearance
- Off-white to light yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Chemistry & industry
Suppliers19 total
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
海济医药科技（苏州）有限公司18012778619 · [email protected]
泰州精英化成医药科技有限公司523-86810021 18921709486 · [email protected]
石家庄州昆医药科技有限公司0311-83784138 18633934202 · [email protected]
Hebei Runbin Biotechnology Co. LTD13180553332 · [email protected]
ZHENGZHOU JIUYI TIME NEW MATERIALS CO,.LTD+8613676922317 · [email protected]
南京药石科技股份有限公司4000255188 · [email protected]
上海炎泽化工有限公司15345144255 19901447308 · [email protected]
泰迩生物医药泰州有限公司052386810091 · [email protected]
江苏药泽医药科技有限公司18962082606 · [email protected]
上海氟帝新材料科技有限公司021-31009277 13761216778 · [email protected]
济南尚博生物科技有限公司+8615866703830 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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