D-Valinol
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Basic information
- CAS
4276-09-9- Standard SMILES
CC(C)[C@@H](N)CO- InChIKey
NWYYWIJOWOLJNR-YFKPBYRVSA-N- Molecular formula
- C5H13NO
- Average molar mass
- 103.16 g/mol
- Monoisotopic mass
- 103.09971404
Names & identifiers
- Preferred name
- D-Valinol
- IUPAC
- (2R)-2-amino-3-methylbutan-1-ol
- English name
- (R)-(-)-2-Amino-3-methyl-1-butanol
- Molecular formula
- C5H13NO
- Molecular weight
- 103.16
Names & synonyms
D-Valinol4276-09-9DTXSID804262041-Butanol, 2-amino-3-methyl-, (2R)-RefChem:585126DTXCID10377038628-067-7922-908-4(2R)-2-amino-3-methylbutan-1-ol(R)-(-)-2-Amino-3-methyl-1-butanol(R)-2-Amino-3-methylbutan-1-ol(R)-2-Amino-3-methyl-1-butanol
Show more names
2-AMINO-3-METHYLBUTAN-1-OLD-Val-olD-VALINALR-VALINOLH-D-VAL-OL(-)-D-VALINOLD-(-)-VALINOLD-Valinol, 97%D-Valinol,99%e.e.
MFCD00064297(R)-valinol(2R)-2-amino-3-methyl-1-butanol1-Butanol, 2-amino-3-methyl-, (R)-(R)-2-Amino-3-methyl-butan-1-olD-2-Amino-3-methyl-1-butanolValinol, D-(-)-Valinol
Database identifiers
- CAS
4276-09-9- PubChem CID
- 6950587
- DTXSID
DTXSID80426204- UNII
- 829QNS6ERZ
- EC Number
- 628-067-7、922-908-4
- Nikkaji
- J63.546D
Properties
Computed structural propertiesFilling in
- XLogP
- 0
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 45
Physicochemical properties
- Melting point
- 35 · 35-36 °C(lit.)
- Boiling point
- 189 · 189-190 °C(lit.)
- alpha
- -16.5 · -16.5 º (c=10, EtOH)
- Density
- 0.931 g/mL · 0.931 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.455
- Flash point
- 194 °F · 194 °F
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Low Melting Crystals or Crystalline Mass
- pka
- 12.82 · 12.82±0.10(Predicted)
- color
- White to light yellow
- optical activity
- 20 · [α]20/D 16°, c = 10 in ethanol
- Sensitive
- Air Sensitive
- BRN
- 1719138 · 1719138
- InChI
- 1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m0/s1
- InChIKey
- NWYYWIJOWOLJNR-YFKPBYRVSA-N
- SMILES
- CC(C)[C@@H](N)CO
- CAS DataBase Reference
- 4276 · 4276-09-9(CAS DataBase Reference)
- FDA UNII
- 829 QNS6ERZ · 829QNS6ERZ
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P305+P351+P338-P321-P332+P313-P337+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37-36-36/37/38
- WGK Germany
- 3 · 3
- F
- 10 · 10-34
- HS Code
- 29051990 · 29051990
- Storage Class
- 11 · 11 - Combustible Solids
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]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.2%): 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)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information1-Butanol, 2-amino-3-methyl-, (2R)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Acute Tox. 4 (20%)；Skin Corr. 1B (20%)；Eye Dam. 1 (20%)
Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (95.2%)
Regulatory information
Regulatory Information1-Butanol, 2-amino-3-methyl-, (2R)-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- F
- 10-34
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29051990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37-36-36/37/38
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P305+P351+P338-P321-P332+P313-P337+P313
Chemistry & industry
Applications
UsesD-Valinol is used as a reagent in the synthesis of the HIV type 1 integrase inhibitor Elvitegravir (E509000). D-Valinol is also used in the preparation of novel 2-(alkylmorpholin-4-yl)-6-(3-fluoropyridin-4-yl)-pyrimidin-4(3H)-ones as orally active GSK-3β inhibitors for Alzheimer''s disease.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
50 records
Compound notes
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