2-Methyl-1,3-pentanediol
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Basic information
- CAS
149-31-5- Standard SMILES
CCC(O)C(C)CO- InChIKey
SPXWGAHNKXLXAP-UHFFFAOYSA-N- Molecular formula
- C6H14O2
- Average molar mass
- 118.17 g/mol
- Monoisotopic mass
- 118.09937969
Names & identifiers
- Preferred name
- 2-Methyl-1,3-pentanediol
- IUPAC
- 2-methylpentane-1,3-diol
- English name
- 1,3-Pentanediol, 2-methyl-
- Molecular formula
- C6H14O2
- Molecular weight
- 118.17
Names & synonyms
149-31-52-METHYL-1,3-PENTANEDIOL1,3-Pentanediol, 2-methyl-NSC 12514R3VO25NGRAI3-00937DTXSID6044149NSC-1251RefChem:474787DTXCID4024149604-684-72-methylpentane-1,3-diol
Show more names
2-Methylpentane-1,3-diol in isooctane
Polymyxin B1ANSC1251Carisoprodol Impurity 11UNII-4R3VO25NGR2,4-Dimethylbutanediol-1,3SCHEMBL1865342,4-Dimethyl-1,3-butanediolSCHEMBL2884491
Database identifiers
- CAS
149-31-5- PubChem CID
- 61099
- DTXSID
DTXSID6044149- EC Number
- 604-684-7
- Nikkaji
- J219.542I
Properties
Computed structural propertiesFilling in
- XLogP
- 0.6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 54.5
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- -30 °C · -30°C
- Boiling point
- 214 · 214-215℃ (700 Torr)
- Density
- 0.9737 g/cm3 · 0.9737 g/cm3 (22 ºC)
- refractive index
- 1.4486 · 1.4486 (22℃)
- pka
- 14.85 · 14.85±0.10(Predicted)
- Henry's Law Constant
- 3 · 3.0×104 mol/(m3Pa) at 25℃, Saxena and Hildemann (1996)
- FDA UNII
- 4 R3VO25NGR · 4R3VO25NGR
- EPA Substance Registry System
- 2 · 2-Methyl-1,3-pentanediol (149-31-5)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
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
This chemical does not meet GHS hazard criteria for 99.1% (109 of 110) of all reports.
Not Classified
Aggregated GHS information provided per 110 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information1,3-Pentanediol, 2-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesNot Classified
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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