Basic information
- CAS
6270-16-2- Standard SMILES
CC(O)C(C)[N+](=O)[O-]- InChIKey
OJVOGABFNZDOOZ-UHFFFAOYSA-N- Molecular formula
- C4H9NO3
- Average molar mass
- 119.12 g/mol
- Monoisotopic mass
- 119.05824315
Names & identifiers
- Preferred name
- 3-Nitro-2-butanol
- IUPAC
- 3-nitrobutan-2-ol
- English name
- 3-Nitro-2-butanol
- Molecular formula
- C4H9NO3
- Molecular weight
- 119.12
Names & synonyms
3-Nitro-2-butanol6270-16-22-Butanol, 3-nitro-2-Nitrobutan-3-olCCRIS 5049EINECS 228-447-9BRN 17517134-01-00-01583 (Beilstein Handbook Reference)NSC 17679NSC 33811RefChem:94998OJVOGABFNZDOOZ-UHFFFAOYSA-N
Show more names
3-nitro-2-butano3-Nitro-2-butanol, 99+%3-Nitro-2-butanol,mixture of isomers3-Nitro-2-butanol, Mixture of isoMers 98%3-NITRO-2-BUTANOL, 98%, MIXTURE OF ISOME RS
3-Nitrobutan-2-olMFCD00007396NSC176793-nitro-butan-2-olSCHEMBL1980632DTXSID20978318NSC33811NSC-17679
Database identifiers
- CAS
6270-16-2- PubChem CID
- 93025
- DTXSID
DTXSID20978318- EC Number
- 228-447-9
- Nikkaji
- J211.503D
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 87.8
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- 21.25 °C · 21.25°C (estimate)
- Boiling point
- 55 °C0.5 · 55 °C0.5 mm Hg(lit.)
- Density
- 1.1 g/mL · 1.1 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.441(lit.)
- Flash point
- 196 °F · 196 °F
- pka
- 7.36 · 7.36±0.19(Predicted)
- form
- liquid
- Henry's Law Constant
- 9.9 · 9.9×101 mol/(m3Pa) at 25℃, Raventos-Duran et al. (2010)
- InChI
- 1S/C4H9NO3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3
- InChIKey
- OJVOGABFNZDOOZ-UHFFFAOYSA-N
- SMILES
- CC(O)C(C)[N+]([O-])=O
- EWG's Food Scores
- 1 · 1
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 39 reports by companies from 2 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
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- EL5900000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- Storage Class
- 10 - Combustible liquids
- 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
Uses3-Nitro-2-butanol was used to study the mechanism of oxidation of methylethylketoxime and acetoxime in the liver microsomes from rats, mice and humans.
General Description3-Nitro-2-butanol undergoes oxidation catalyzed by nitroalkane oxidase enzyme isolated from extracts of Fusarium oxysporum.
Suppliers9 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [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]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
Related reactions
2 records
Compound notes
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