Methyl 4-hydroxycyclohexanecarboxylate
Basic information
- CAS
17449-76-2- Standard SMILES
COC(=O)C1CCC(O)CC1- InChIKey
HYDYVXROZHFTGB-UHFFFAOYSA-N- Molecular formula
- C8H14O3
- Average molar mass
- 158.19 g/mol
- Monoisotopic mass
- 158.09429431
Names & identifiers
- Preferred name
- Methyl 4-hydroxycyclohexanecarboxylate
- IUPAC
- methyl 4-hydroxycyclohexane-1-carboxylate
- English name
- trans-Methyl4-hydroxycyclohexanecarboxylate
- Molecular formula
- C8H14O3
- Molecular weight
- 158.2
Names & synonyms
Methyl 4-hydroxycyclohexanecarboxylate17449-76-26125-57-13618-03-9Cyclohexanecarboxylic acid, 4-hydroxy-, methyl estermethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylateDTXSID70169830EINECS 241-464-6RefChem:816470DTXCID5092321rac-methyl (1s,4s)-4-hydroxycyclohexane-1-carboxylate241-464-6
Show more names
Methyl (1s,4s)-4-hydroxycyclohexane-1-carboxylateMethyl trans-4-hydroxycyclohexane formateMethyl rans-4-HydroxycyclohexanecarboxylateMethyltrans-4-Hydroxycyclohexanecarboxylate>Methyl trans-4-hydroxycyclohexane-1-carboxylatetrans-4-Hydroxycyclohexanecarboxylic Acid Methyl EsterTrans-Methyl 4-Hydroxycyclohexanecarboxylate(WXC01475)
865-939-8965-840-0Methyl trans-4-HydroxycyclohexanecarboxylateMethyl cis-4-hydroxycyclohexanecarboxylatetrans-Methyl 4-hydroxycyclohexanecarboxylatecis-methyl 4-hydroxycyclohexanecarboxylatemethyl 4-hydroxycyclohexane-1-carboxylateTRANS-METHYL4-HYDROXYCYCLOHEXANECARBOXYLATE
Database identifiers
- CAS
17449-76-2、3618-03-9、6125-57-1- PubChem CID
- 87117
- DTXSID
DTXSID70169830- EC Number
- 241-464-6、865-939-8、965-840-0
- Nikkaji
- J22.825G、J3.153.018K
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Boiling point
- 125 °C/0.3mmHg · 125°C/0.3mmHg(lit.)
- Density
- 1.103 · 1.103
- refractive index
- 1.4693 · 1.4693 (589.3 nm 23℃)
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- pka
- 14.96 · 14.96±0.40(Predicted)
- color
- Colorless to Almost colorless
- InChI
- InChI=1S/C8H14O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6-7,9H,2-5H2,1H3/t6-,7-
- InChIKey
- HYDYVXROZHFTGB-LJGSYFOKSA-N
- SMILES
- [C@@H]1(C(OC)=O)CC[C@@H](O)CC1
- CAS DataBase Reference
- 6125 · 6125-57-1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
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)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Hazard Classes and Categories
Acute Tox. 4 (100%)
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Safety data
- hs_code
- 2918199890
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
17 records
Compound notes
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