Basic information
- CAS
61475-31-8- Standard SMILES
O=C(O)[C@@H](O)C1CCCCC1- InChIKey
RRDPWAPIJGSANI-ZETCQYMHSA-N- Molecular formula
- C8H14O3
- Average molar mass
- 158.19 g/mol
- Monoisotopic mass
- 158.09429431
Names & identifiers
- Preferred name
- (2s)-Cyclohexyl(hydroxy)acetic acid
- IUPAC
- (2S)-2-cyclohexyl-2-hydroxyacetic acid
- English name
- (S)-(+)-Hexahydromandelic acid
- Molecular formula
- C8H14O3
- Molecular weight
- 158.2
Names & synonyms
(2s)-cyclohexyl(hydroxy)acetic acid61931-67-7DTXSID30356128RefChem:207047DTXCID0030718761475-31-8(S)-(+)-Hexahydromandelic acid(2S)-2-cyclohexyl-2-hydroxyacetic acid(s)-2-cyclohexyl-2-hydroxyacetic acid(S)-hexahydromandelic acids-(+)-hexahydromandelic acidMFCD00057821
Show more names
S(+)-CYCLOHEXYLHYDROXYACETIC ACID(S)-(+)-Hexahydromandelic acid 98%ALPHA-HYDROXYCYCLOHEXANE-ACETIC ACID(S)-a-Hydroxy-cyclohexaneacetic acidCyclohexaneacetic acid, α-hydroxy-, (αS)-(S)-α-Hydroxycyclohexaneacetic acid, (S)-(+)-Cyclohexylhydroxyacetic acid
(S)-(+)-Cyclohexylhydroxyacetic acidSCHEMBL360610(S)(+)-Hexahydromandelic Acid(S)-(+)-Hexahydromandelic acid, 98%(S)-|A-Hydroxycyclohexaneacetic acid(2s)-cyclohexyl(hydroxy)acA833250(S)-a-Hydroxycyclohexaneacetic acid
Database identifiers
- CAS
61475-31-8、61931-67-7- PubChem CID
- 819912
- DTXSID
DTXSID30356128- EC Number
- 190-694-2
- Nikkaji
- J58.785K
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Melting point
- 127 · 127-130 °C (lit.)
- Boiling point
- 319.317 · 319.317±15.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.179 · 1.179±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.864 · 3.864±0.11(predicted)
- Appearance
- White to off-white Solid
- optical activity
- 18 · [α]18/D +23°, c = 1 in acetic acid
- BRN
- 4663647 · 4663647
- InChI
- 1S/C8H14O3/c9-7(8(10)11)6-4-2-1-3-5-6/h6-7,9H,1-5H2,(H,10,11)/t7-/m0/s1
- InChIKey
- RRDPWAPIJGSANI-ZETCQYMHSA-N
- SMILES
- O[C@@H](C1CCCCC1)C(O)=O
- UNSPSC Code
- 51113400 · 51113400
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
Safety & regulation
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers18 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
北京依凯诺医药技术开发有限公司18518619637 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
扬州瑞宏生物科技有限公司0514-015380367604 15380367604 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
石家庄手性化学有限公司031185291771 13832391721 · [email protected]
河北朵放科技有限公司13127301785 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
北京珐默兹医药科技有限公司15811073878 · [email protected]
Related reactions
5 records
Compound notes
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