Basic information
- CAS
5396-58-7- Standard SMILES
CC(O)C(C)(C)O- InChIKey
IDEOPBXRUBNYBN-UHFFFAOYSA-N- Molecular formula
- C5H12O2
- Average molar mass
- 104.15 g/mol
- Monoisotopic mass
- 104.08372962
Overview
found in urine of patients with disorders of propionate & methylmalonate metabolism
Names & identifiers
- Preferred name
- 2-Methyl-2,3-butanediol
- IUPAC
- 2-methylbutane-2,3-diol
- English name
- 2-methylbutane-2,3-diol
- Molecular formula
- C5H12O2
- Molecular weight
- 104.15
Names & synonyms
2-Methylbutane-2,3-diol5396-58-72-Methyl-2,3-butanediol2,3-Butanediol, 2-methyl-DTXSID50871126RefChem:910038DTXCID50818798226-414-32-methyl-butane-2,3-diolMFCD001540042,3-Dihydroxy-2-methylbutaneNSC4324
Show more names
DL-2-METHYL-2,3-BUTANEDIOL
NSC 4324EINECS 226-414-3TrimethylathylenglykolAI3-244282-methylbutan-2,3-diol2-methyl-butan-2,3-diolSCHEMBL269058SCHEMBL269951
Database identifiers
- CAS
5396-58-7- PubChem CID
- 95362
- DTXSID
DTXSID50871126- EC Number
- 226-414-3
- Nikkaji
- J7.982K
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 59.1
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- 50.86 °C · 50.86°C (estimate)
- Boiling point
- 209.24 °C · 209.24°C (rough estimate)
- Density
- 0.969 · 0.9690
- refractive index
- 1.437 · 1.4370
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 15.04 · 15.04±0.29(Predicted)
- Appearance
- Colorless to light yellow Liquid
- Henry's Law Constant
- 1.8 · 1.8×102 mol/(m3Pa) at 25℃, Wang et al. (2017)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227-H302-H315-H319-H335
- Precautionary statements
- 210 · P210-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H227-H302-H315-H319-H335
- Precautionary statements
- P210-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers21 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
上海馨远医药科技有限公司021-24206007 13764915196 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
阳谷荣科商贸有限公司15863541132 · [email protected]
济南荣科药业有限公司18615606162 · [email protected]
上海超岚化工科技中心（原上海巢莱）0-2022843681 15618226720 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
Related reactions
5 records
Compound notes
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