CAS 4457-71-0 3-Methyl-1,5-pentanediol (HCID 20524)

Names & identifiers

Preferred name: 3-Methyl-1,5-pentanediol
IUPAC: 3-methylpentane-1,5-diol
English name: 3-Methyl-1,5-pentanediol
Molecular formula: C6H14O2
Molecular weight: 118.17

Names & synonyms

3-Methyl-1,5-pentanediol4457-71-01,5-Pentanediol, 3-methyl-1,5-Dihydroxy-3-methylpentaneUNII-88495M4HNSDIOL MPDBRN 1697331AI3-28481NSC 6496EINECS 224-709-188495M4HNSNSC-6496

Show more names

1,5-Pentanediol, 3-m3-Methyl-1,5-pentadiol3-methyl-5-pentanediol3-Methyl-1,5-pentandiol5-Pentanediol,3-methyl-13-methyl-pentane-1,5-diol3-Methyl-1,5-pentanediol>3-METHYL-1,5-PENTANEDIOL 98+%

METHYL-1,5-PENTANEDIOL, 3-DTXSID1063483EC 224-709-14-01-00-02571 (Beilstein Handbook Reference)RefChem:94691DTXCID9040342224-709-1SXFJDZNJHVPHPH-UHFFFAOYSA-N

Database identifiers

CAS: 4457-71-0
PubChem CID: 20524
DTXSID: DTXSID1063483
UNII: 88495M4HNS
EC Number: 224-709-1
Nikkaji: J34.907K

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 8
Formal charge: 0
Complexity: 39.8

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physical DescriptionLiquid

Physicochemical properties

Melting point: -60 °C · -60°C
Boiling point: 150 °C · 150 °C / 25mmHg
Density: 0.974 g/mL · 0.974 g/mL at 20 °C (lit.)
vapor pressure: 0.072 Pa · 0.072Pa at 25℃
refractive index: 20 · n20/D 1.454
Flash point: 143 °C · 143°C
storage temp.: 2 · 2-30°C
form: clear liquid
pka: 14.78 · 14.78±0.10(Predicted)
Specific Gravity: 0.976 · 0.976 (20/4℃)
color: Colorless
Water Solubility: 1000 g/L · 1000g/L at 20℃
BRN: 1697331 · 1697331
InChI: 1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3
InChIKey: SXFJDZNJHVPHPH-UHFFFAOYSA-N
SMILES: CC(CCO)CCO
LogP: 0.03 at · 0.03 at 25℃
CAS DataBase Reference: 4457 · 4457-71-0(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 88495 M4HNS · 88495M4HNS
NIST Chemistry Reference: 1 · 1,5-Pentanediol, 3-methyl-(4457-71-0)
EPA Substance Registry System: 3 · 3-Methyl-1,5-pentanediol (4457-71-0)
UNSPSC Code: 41116107 · 41116107
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
PPE: Eyeshields, Gloves
Safety Statements: 23 · 23-24/25
RIDADR: 1987 · 1987
WGK Germany: 1 · 1
RTECS: 800000 · SA0800000
TSCA: TSCA listed
HS Code: 2905399590 · 2905399590
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 · Eye Irrit. 2
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 0.8% (1 of 131) of reports.

Warning

H319 (99.2%): 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 131 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 5 items

Chemical: 1,5-Pentanediol, 3-methyl-

Regulation (EC) No 1935/2004 (amended)

1,5-Pentanediol, 3-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,5-Pentanediol, 3-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 26-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/10455

1,5-Pentanediol, 3-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. 2 (99.2%)

Safety data

PPE: Eyeshields, Gloves
wgk: 1
tsca: TSCA listed
rtecs: SA0800000
ridadr: 1987
hs_code: 2905399590
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H319
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P305+P351+P338

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 50,000 - <75,000 lb

Consumer UsesIntermediate

Industry UsesMonomers

General Manufacturing Information · 2 items

Printing Ink Manufacturing

1,5-Pentanediol, 3-methyl-: ACTIVE

Applications

Uses3-Methyl-1,5-pentanediol is a reagent used in the preparation of lactones from diols using molecular oxygen oxidant and hydrotalcite-supported gold nanoparticles catalysts under mild conditions.