Basic information
- CAS
558-43-0- Standard SMILES
CC(C)(O)CO- InChIKey
BTVWZWFKMIUSGS-UHFFFAOYSA-N- Molecular formula
- C4H10O2
- Average molar mass
- 90.12 g/mol
- Monoisotopic mass
- 90.06807956
Overview
2-methylpropane-1,2-diol is a glycol that is 2-methylpropane in which the two hydroxy groups are located at positions 1 and 2.. It has a role as a mouse metabolite, a human xenobiotic metabolite, a bacterial xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It is a glycol, a primary alcohol and a tertiary alcohol. It derives from a hydride of an isobutane.
Names & identifiers
- Preferred name
- 2-Methylpropane-1,2-diol
- IUPAC
- 2-methylpropane-1,2-diol
- English name
- 2-methylpropane-1,2-diol
- Molecular formula
- C4H10O2
- Molecular weight
- 90.12
Names & synonyms
2-Methylpropane-1,2-diol558-43-0Isobutene glycol2-Methyl-1,2-propanediolisobutylene glycol4CA35H88JECHEBI:131845DTXSID80204382RefChem:476179DTXCID80126873209-198-52-methyl-propane-1,2-diol
Show more names
2-methylpropane-11,2-Dihydroxyisobutane1,2-Propanediol,2-Methyl-2-Hydroxy-2-methylpropanol2-methylpropane-1,2-diol 558-43-0
1,2-Propanediol, 2-methyl-MFCD009719261,1-dimethyl-1,2-ethanediol1,2-Dihydroxy-2-methylpropane2-Methyl-2-hydroxy-1-propanol1,1-DIMETHYLETHYLENE GLYCOLAKOS008140579SS-4704
Database identifiers
- CAS
558-43-0- PubChem CID
- 68410
- DTXSID
DTXSID80204382- ChEBI
CHEBI:131845- UNII
- 4CA35H88JE
- EC Number
- 209-198-5
- Nikkaji
- J6.488B
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 40.8
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 0.07 °C · 0.07°C (estimate)
- Boiling point
- 176 ℃ · 176℃
- Density
- 1.005 · 1.005
- refractive index
- 1.434 · 1.4340
- Flash point
- 74 ℃ · 74℃
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil
- pka
- 14.56 · 14.56±0.29(Predicted)
- color
- Clear Colourless
- Henry's Law Constant
- 1.8 · 1.8×102 mol/(m3Pa) at 25℃, Wang et al. (2017)
- InChI
- InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3
- InChIKey
- BTVWZWFKMIUSGS-UHFFFAOYSA-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
H302 (96.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 109 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 CategoriesAcute Tox. 4 (96.3%)
Safety data
- hs_code
- 2905599890
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
UsesIsobutene Glycol (cas# 558-43-0) is a compound useful in organic synthesis.
Suppliers82 total
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海策嵘生物科技有限公司[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
河南多贝化工有限公司0370-6999054 17550096163 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Related reactions
25 records
Compound notes
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