Basic information
- CAS
684-84-4- Standard SMILES
CC(O)C(C)CO- InChIKey
GNBPEYCZELNJMS-UHFFFAOYSA-N- Molecular formula
- C5H12O2
- Average molar mass
- 104.15 g/mol
- Monoisotopic mass
- 104.08372962
Names & identifiers
- Preferred name
- 1,3-Butanediol, 2-methyl-
- IUPAC
- 2-methylbutane-1,3-diol
- English name
- 2-methylbutane-1,3-diol
- Molecular formula
- C5H12O2
- Molecular weight
- 104.15
Names & synonyms
2-methylbutane-1,3-diol2-Methyl-1,3-butanediol684-84-41,3-BUTANEDIOL, 2-METHYL-2-Methylbutanediol-1,3BRN 17321632-Methylbutanediol-1,3 [German]DTXSID50870750RefChem:414127DTXCID408184441,3-Butanediol,2-methyl-2-methyl-butane-1,3-diol
Show more names
2,3-Dimethyl-1,3-propanediol
SCHEMBL225393SCHEMBL2884576SCHEMBL3166889SCHEMBL3384837SCHEMBL49356112,3-dimethylpropane-1,3-diol-METHYLBUTANE-1,3-DIOLSCHEMBL11510689
Database identifiers
- CAS
684-84-4- PubChem CID
- 12698
- DTXSID
DTXSID50870750- EC Number
- 620-747-1
- Nikkaji
- J100.763G
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 45.3
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 50.86 °C · 50.86°C (estimate)
- Boiling point
- 209.24 °C · 209.24°C (rough estimate)
- Density
- 0.9912 · 0.9912
- refractive index
- 1.449 · 1.4490
- pka
- 14.88 · 14.88±0.20(Predicted)
- Henry's Law Constant
- 6.5 · 6.5×102 mol/(m3Pa) at 25℃, Wang et al. (2017)
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
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
Danger
H318 (95.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Dam. 1 (95.1%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H318
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers3 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
上海宣月科技有限公司15216675652 · [email protected]
陕西缔都医药化工有限公司+86-29-87569262 +86-15003564040 · [email protected]
Related reactions
6 records
Compound notes
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