D-Valinol (HCID 6950587)

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 properties

XLogP: 0
Topological polar surface area: 46.3 Å²
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

GHS classification

GHS Classification · 6 items

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 · 2 items

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 · 1 item

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.