CAS 20281-83-8 3-Methyl-1-pentanol (HCID 11508)

Names & identifiers

Preferred name: 3-Methyl-1-pentanol
IUPAC: 3-methylpentan-1-ol
English name: 3-Methyl-1-pentanol
Molecular formula: C6H14O
Molecular weight: 102.17

Names & synonyms

3-METHYL-1-PENTANOL3-Methylpentan-1-ol589-35-53-Methylpentanol2-Ethyl-4-butanol1-Pentanol, 3-methyl-3-Ethyl-1-butanolFEMA No. 3762N8W93SI0FSNSC-9466CHEBI:87381DTXSID20862248

Show more names

FEMA 37623-methyl-1-pentano3-METHYL PENTANOL3-methyl pentan-1-ol

RefChem:94705DTXCID50811042209-644-9MFCD000029373-Methyl-pentan-1-ol(+/-)-3-methyl-1-pentanol20281-83-8UNII-N8W93SI0FS

Database identifiers

CAS: 20281-83-8、589-35-5
PubChem CID: 11508
DTXSID: DTXSID20862248
ChEBI: CHEBI:87381
UNII: N8W93SI0FS
EC Number: 209-644-9
Nikkaji: J94.876D

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 35

Experimental & physicochemical properties

Density0.823

Solubility(in ethanol)

Boiling Point · 2 items

151.00 to 152.00 °C. @ 760.00 mm Hg

151-152 °C

Refractive Index1.418

Physical Descriptioncolourless liquid with a pungent wine-like, cocoa odour

Kovats Retention Index · 3 items

826；854.4；855.2；852；829；825；852；829；829；852；825

843；807；818；833；833；850；829；858；850；854.5；812；848

1325；1331；1334；1313；1313；1328；1314；1323；1313；1341；1344；1344；1334；1334；1320；1343；1353；1330；1322；1332

Physicochemical properties

Melting point: -48.42 °C · -48.42°C (estimate)
Boiling point: 151 · 151-152 °C (lit.)
Density: 0.823 g/mL · 0.823 g/mL at 25 °C (lit.)
vapor density: 1 · >1 (vs air)
refractive index: 20 · n20/D 1.418(lit.)
FEMA: 3762 · 3762 | 3-METHYL-1-PENTANOL
FLAVIS Number: 2.115 · 02.115 | 3-Methylpentan-1-ol
Flash point: 138 °F · 138 °F
storage temp.: Sealed in dry,Room Temperature
pka: 15.21 · 15.21±0.10(Predicted)
form: Liquid
color: Clear colorless
Specific Gravity: 0.823 · 0.823
Odor: 100 % · at 100.00 %. fusel cognac wine cocoa green fruity
Odor Type: fermented
biological source: synthetic
Water Solubility: 4.282 g/L · 4.282g/L(25 ºC)
JECFA Number: 263 · 263
BRN: 1718979 · 1718979
Henry's Law Constant: 7.5 · 7.5×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
Cosmetics Ingredients Functions: PERFUMING
InChI: 1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3
InChIKey: IWTBVKIGCDZRPL-UHFFFAOYSA-N
SMILES: CCC(C)CCO
LogP: 1.75 · 1.75
CAS DataBase Reference: 589 · 589-35-5(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): 3 · 3-METHYL-1-PENTANOL
EWG's Food Scores: 1 · 1
FDA UNII: 8 W93SI0FS · N8W93SI0FS
EPA Substance Registry System: 3 · 3-Methyl-1-pentanol (589-35-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 21 · NA.21
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 210 · P210-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 10 · 10-36/37/38
Safety Statements: 26 · 26-36
RIDADR: 1987 · UN 1987 3/PG 3
WGK Germany: 2 · 2
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29051990 · 29051990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 9.2% (135 of 1467) of reports.

Warning

H226 (90.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1467 reports by companies from 8 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 135 of 1467 reports by companies.；There are 7 notifications provided by 1332 of 1467 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 2 items

Chemical: 1-Pentanol, 3-methyl-

1-Pentanol, 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.

Other Safety InformationIMAP assessments - 1-Pentanol, 3-methyl-: Human health tier I assessment；Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and CategoriesFlam. Liq. 3 (90.8%)

Regulatory information

Regulatory Information · 2 items

Chemical: 1-Pentanol, 3-methyl-

1-Pentanol, 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.

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
tsca: TSCA listed
ridadr: UN 1987 3/PG 3
hs_code: 29051990
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H315-H319-H335
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P302+P352-P305+P351+P338

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm；Extracellular

Uses & manufacturing

Use Classification · 3 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information1-Pentanol, 3-methyl-: ACTIVE

Applications · 4 items

Description3-Methyl-l-pentanol has a fruity, green, slightly pungent odor.

OccurrenceReported found in apple, apple juice, cheese, lamb, cognac, rum, cider, sherry, fruit brandies, whiskey, grape wines, strawberries, tomatoes, baked potatoes, starfruit, plum brandy, mango, prickly pear, Bourbon vanilla, lamb’s lettuce and Roman chamomile oil

Uses3-Methyl-1-pentanol, occurs naturally in Capsicum frutescens, the tabasco pepper. It is also an intermediate in the manufacture of other chemicals, such as novel branched alkyl carbamates, having anticonvulsant activity.

General Description3-Methyl-1-pentanol is a fragrance ingredient generally used in shampoos, cosmetics, toilet soaps, and non-cosmetic products like detergents and household cleaners. It is naturally found inthe Mangiferaspecies of the mango plant.