Basic information
- CAS
112245-13-3- Standard SMILES
CC(C)(C)[C@H](N)CO- InChIKey
JBULSURVMXPBNA-RXMQYKEDSA-N- Molecular formula
- C6H15NO
- Average molar mass
- 117.19 g/mol
- Monoisotopic mass
- 117.1153641
Names & identifiers
- Preferred name
- (2S)-2-Amino-3,3-dimethyl-1-butanol
- IUPAC
- (2S)-2-amino-3,3-dimethylbutan-1-ol
- English name
- (S)-TERT-LEUCINOL
- Molecular formula
- C6H15NO
- Molecular weight
- 117.19
Names & synonyms
112245-13-3(2S)-2-amino-3,3-dimethylbutan-1-ol(2s)-2-amino-3,3-dimethyl-1-butanolDTXSID50920704RefChem:398243DTXCID401775911601-176-7L-tert-Leucinol(S)-tert-LeucinolMFCD00192250(L)-tert-Leucinol(2S)-2-Amino-3,3-DiMethyl-Butan-1-Ol
Show more names
tert-LeucinolL-(+)-TERT-LEUCINOL2-AMINO-3,3-DIMETHYL-1-BUTANOL(2R)-2-Amino-3,3-dimethyl-1-butanolH-TLE-OLL-T-LEUCINOLH-(TBU)GLY-OL(S)-TERT-LENCINOL
L-tert LeucinolL-tert -leucinol(S)-2-amino-3,3-dimethylbutan-1-ol(S)-2-amino-3SCHEMBL477841(S)-2-Amino-3,3-dimethyl-1-hydroxybutane(S)-2-Amino-3,3-dimethyl-1-butanolAC-35147
Database identifiers
- CAS
112245-13-3- PubChem CID
- 2734079
- DTXSID
DTXSID50920704- ChEMBL
CHEMBL4525330- EC Number
- 601-176-7
- Nikkaji
- J63.541C
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 65.4
Physicochemical properties
- Melting point
- 30 · 30-34 °C(lit.)
- Boiling point
- 114 · 114-116 °C (10 mmHg)
- Density
- 0.9 g/mL · 0.9 g/mL at 25 °C(lit.)
- refractive index
- 38 ° · 38 ° (C=1.5, EtOH)
- Flash point
- 194 °F · 194 °F
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- soluble in Methanol
- pka
- 12.88 · 12.88±0.10(Predicted)
- form
- Crystalline Low Melting Mass or Liquid
- color
- White or colorless
- optical activity
- 26 · [α]26/D +37°, c = 1.5 in ethanol
- BRN
- 3600321 · 3600321
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C6H15NO/c1-6(2,3)5(7)4-8/h5,8H,4,7H2,1-3H3/t5-/m1/s1
- InChIKey
- JBULSURVMXPBNA-RXMQYKEDSA-N
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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 10-23
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29221990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesUseful amino acid employed in various asymmetric reactions.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
27 records
Compound notes
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