2-Methyl-1,4-butanediol

HCID 18053

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Basic information

CAS: 2938-98-9
Standard SMILES: CC(CO)CCO
InChIKey: MWCBGWLCXSUTHK-UHFFFAOYSA-N
Molecular formula: C5H12O2
Average molar mass: 104.15 g/mol
Monoisotopic mass: 104.08372962

Names & identifiers

Preferred name: 2-Methyl-1,4-butanediol
IUPAC: 2-methylbutane-1,4-diol
English name: 2-methylbutane-1,4-diol
Molecular formula: C5H12O2
Molecular weight: 104.15

Names & synonyms

2-Methylbutane-1,4-diol2-Methyl-1,4-butanediol1,4-BUTANEDIOL, 2-METHYL-Amylene glycolNSC 91489EINECS 220-925-5BRN 1719165NSC-914893QW64T6176UNII-3QW64T61764-01-00-02546 (Beilstein Handbook Reference)DTXSID80945304

Show more names

(5-phenylmethoxyoxan-4-yl)acetate1,2,3,4,5-Cyclopentanepentayl,1-[bis(4-methoxy-3,5-dimethylphenyl)phosphino]-2-[(S)-(dimethylamino)phenylmethyl]-,ironsalt(2:4)

RefChem:87971DTXCID0010209162938-98-9MFCD00020620(R)-2-Methyl-1,4-butanediolNSC914892-methyl-4-butanediol2-methyl-1,4-butandiol

Database identifiers

CAS: 2938-98-9
PubChem CID: 18053
DTXSID: DTXSID201031185
UNII: 3QW64T6176
EC Number: 220-925-5
Nikkaji: J35.122I

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 37.1

Physicochemical properties

Melting point: 50.86 °C · 50.86°C (estimate)
Boiling point: 126 · 126-127℃
Density: 1.4497 g/cm3 · 1.4497 g/cm3 (20 ºC)
refractive index: 1.45 · 1.45 (589.3 nm 18℃)
Flash point: 98.9 · 98.9±13.0℃
storage temp.: Refrigerator
solubility: Chloroform (Slightly)
pka: 14.91 · 14.91±0.10(Predicted)
form: Oil
color: Colourless
Henry's Law Constant: 5.6 · 5.6×102 mol/(m3Pa) at 25℃, Wang et al. (2017)
Stability: Unstable in Aqueous Solution
EWG's Food Scores: 1 · 1
FDA UNII: 3 QW64T6176 · 3QW64T6176
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information1,4-Butanediol, 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 CategoriesEye Irrit. 2A (100%)