Basic information
- CAS
2568-33-4- Standard SMILES
CC(C)(O)CCO- InChIKey
XPFCZYUVICHKDS-UHFFFAOYSA-N- Molecular formula
- C5H12O2
- Average molar mass
- 104.15 g/mol
- Monoisotopic mass
- 104.08372962
Names & identifiers
- Preferred name
- Isopentyldiol
- IUPAC
- 3-methylbutane-1,3-diol
- English name
- 3-Methyl-1,3-butanediol
- Molecular formula
- C5H12O2
- Molecular weight
- 104.15
Names & synonyms
3-methylbutane-1,3-diol3-Methyl-1,3-butanediol2568-33-4Isopentyldiol1,3-Butanediol, 3-methyl-isoprene glycol3-hydroxy-3-methylbutanolISOPENTYL DIOLNSC-6208419NOL5474Q3-methyl-1,3-butandiolDTXSID7075395
Show more names
Isopreneglycol1,3-IsopentyldiolMethyl-1,3-butanediol2-Methyl-2,4-butanediol3-Methyl-1,3-butanediol>
XPFCZYUVICHKDS-UHFFFAOYSA-NSC 62084RefChem:792050ISOPENTYLDIOL [INCI]DTXCID1037357459-270-7607-773-9InChI=1/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
Database identifiers
- CAS
2568-33-4- PubChem CID
- 247470
- DTXSID
DTXSID7075395- UNII
- 19NOL5474Q
- EC Number
- 459-270-7、607-773-9
- Nikkaji
- J208.726J
Properties
Computed structural properties
- XLogP
- -0.2
- 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
- 50
Experimental & physicochemical properties
Cosmetics
Cosmetic ingredients (Isopentyldiol) -> CIR (Cosmetic Ingredient Review)
Solvent
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 50.86 °C · 50.86°C (estimate)
- Boiling point
- 203 · 203-205 °C(lit.)
- Density
- 0.976 g/mL · 0.976 g/mL at 20 °C(lit.)
- vapor pressure
- 2.8 hPa · 2.8hPa at 24.85℃
- refractive index
- 20 · n20/D 1.442
- Flash point
- 105 °C · 105 °C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Completely miscible in water
- form
- clear liquid
- pka
- 14.9 · 14.90±0.29(Predicted)
- Specific Gravity
Safety & regulation
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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Not Classified
Hazard information
Regulatory Information
Chemical: 1,3-Butanediol, 3-methyl-
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 27-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/2333
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Not Classified
Toxicology
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29053995
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-24/25
- Storage Class
Chemistry & industry
Uses & manufacturing
UsesCIR ingredient: Isopentyldiol
Use ClassificationCosmetics -> Solvent
General Manufacturing Information1,3-Butanediol, 3-methyl-: ACTIVE
Applications
Uses3-Methyl-1,3-butanediol is a useful compound in carbon oxygen coupling reactions.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
36 records
Compound notes
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