Basic information
- CAS
488-15-3- Standard SMILES
CCC(C)C(O)C(=O)O- InChIKey
RILPIWOPNGRASR-UHFFFAOYSA-N- Molecular formula
- C6H12O3
- Average molar mass
- 132.16 g/mol
- Monoisotopic mass
- 132.07864424
Names & identifiers
- Preferred name
- 2-Hydroxy-3-methylpentanoic acid
- IUPAC
- 2-hydroxy-3-methylpentanoic acid
- English name
- 2-hydroxy-3-methylvaleric acid
- Molecular formula
- C6H12O3
- Molecular weight
- 132.16
Names & synonyms
2-hydroxy-3-methylpentanoic acid488-15-32-Hydroxy-3-methylvaleric acidalpha-hydroxy-beta-methylvaleric acidCHEBI:133083DTXSID70862016RefChem:473154DTXCID40203836alpha-hydroxy-3-methylpentanoic acid207-671-0Pentanoic acid, 2-hydroxy-3-methyl-MFCD14624640
Show more names
D-Isoleucic acidAficamten Impurity 122-Hydroxy-3-Methylpentadioic Acid2-DL-HYDROXY-3-METHYL PENTANOIC ACID
2-Hydroxy-3-methylpentanoic Acid (Mixture of Diastereomers)HMVA2-hydroxy-3-methylpentanoicacid2-Hydroxy-3-methylvaleric Acid; alpha-Hydroxy-beta-methylvaleric Acid59653-35-9EINECS 207-671-0(2R,3R)-2-hydroxy-3-methyl-pentanoic acidValine Impurity 157
Database identifiers
- CAS
488-15-3- PubChem CID
- 164623
- DTXSID
DTXSID70862016- ChEBI
CHEBI:133083- EC Number
- 207-671-0
- Nikkaji
- J182.234I
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 100
Experimental & physicochemical properties
Kovats Retention Index1142.6
Physicochemical properties
- Melting point
- 50 · 50-53℃
- Boiling point
- 131 · 131-132℃ (12 Torr)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- Major Application
- clinical testing
- InChI
- 1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
- InChIKey
- RILPIWOPNGRASR-UHFFFAOYSA-N
- SMILES
- OC(C(O)C(C)CC)=O
- FDA UNII
- 31 PQT8YA0S · 31PQT8YA0S
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NB.21
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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)
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%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Uses2-Hydroxy-3-methylpentanoic Acid (Mixture of Diastereomers) can be used as a metabolite as a diagnostic for autism spectrum disorder in children with gastrointestinal symptoms.
Suppliers24 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
南京望知星医药科技有限公司18569809817 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
吉尔生化（玉门）有限公司18221406464 18221406464;13236395639 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海英奇曼化学科技有限公司18299177127 · [email protected]
深圳市创鑫生物科技有限公司13417589054 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
Related reactions
1 records
Compound notes
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