CAS 2363-89-5 (E)-2-Octenal (HCID 5283324)

Overview

(E)-oct-2-enal is the (E)-isomer of oct-2-enal. It has a role as a volatile oil component and an antifungal agent.

Names & identifiers

Preferred name: (E)-2-Octenal
IUPAC: (E)-oct-2-enal
English name: oct-2-enal
Molecular formula: C8H14O
Molecular weight: 126.2

Names & synonyms

trans-2-Octenal(E)-2-Octenal(E)-Oct-2-enal2548-87-0(E)-2-Octen-1-altrans-2-Octen-1-al2-Octenal, (E)-2-Octenal, (2E)-2-OctenelFEMA No. 321555N91D7775CHEBI:61748

Show more names

oct-2-enal

DTXSID40858789RefChem:477297DTXCID30210938219-833-82-OCTENAL2363-89-52-Octen-1-altrans-oct-2-enal

Database identifiers

CAS: 2363-89-5、25447-69-2、2548-87-0
PubChem CID: 5283324
DTXSID: DTXSID40858789
ChEMBL: CHEMBL448058
ChEBI: CHEBI:61748
UNII: 55N91D7775
EC Number: 219-833-8
Nikkaji: J100.559F、J213.219B

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 5
Heavy atoms: 9
Formal charge: 0
Complexity: 84.6

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Aldehydes

LipidsFatty Acyls [FA] -> Fatty aldehydes [FA06]

Fragrances · 2 items

Fragrance Ingredient (2-Octenal) -> IFRA transparency List

Fragrance Ingredient (trans-2-Octenal) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Flavoring AgentsEU Flavoring substances

Vapor Pressure0.59 [mmHg]

Physicochemical properties

Boiling point: 190 ℃ · 190℃
Density: 0.832 · 0.832
FEMA: 3215 · 3215 | 2-OCTENAL
FLAVIS Number: 5.06 · 05.060 | Oct-2-enal
Flash point: 68 ℃ · 68℃
Odor: 1 % · at 1.00 % in propylene glycol. fatty green herbal
Odor Type: fatty
JECFA Number: 1363 · 1363
Henry's Law Constant: 7.1 · 7.1×10-2 mol/(m3Pa) at 25℃, Keshavarz et al. (2022)
Cosmetics Ingredients Functions: PERFUMING
LogP: 2.64 · 2.64
Substances Added to Food (formerly EAFUS): 2 · 2-OCTENAL
EPA Substance Registry System: 2 · 2-Octenal (2363-89-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 69.5% (114 of 164) of all reports.

Warning

H315 (29.9%): 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 164 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 5 items

Chemical: 2-Octenal

Chemical: 2-Octenal, (E)-

Regulation (EC) No 1831/2003 (amended)

2-Octenal: Does not have an individual approval but may be used under an appropriate group standard

2-Octenal, (2E)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety Information · 2 items

IMAP assessments - 2-Octenal, (E)-: Environment tier I assessment

IMAP assessments - 2-Octenal: Environment tier I assessment

Hazards SummaryMay cause irritation; Harmful by ingestion; [Bedoukian Research MSDS] See trans-2-Hexenal.

Hazard Classes and CategoriesSkin Irrit. 2 (29.9%)

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Uses & manufacturing

UsesUsed in flavors and fragrances; [Bedoukian Research MSDS]

Use Classification · 3 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2 items

2-Octenal: ACTIVE

2-Octenal, (2E)-: ACTIVE

Applications · 3 items

Description2-Octenal has a peculiar green-leafy odor which is less fatty than octanal with an orange, honey-like, cognac-like aroma. 2-Octenal may be prepared by prolonged heating of a solution of heptanal and formaldehyde in the presence of dimethylamino hydrochloride; by boiling 4,5-diketo-3-pentyltetrahydrofuran under a nitrogen blanket.

OccurrenceReported found in potato chips, orange juice, cranberry, strawberry, asparagus, cabbage, peas, tomato, wheat and crisp bread, Russian cheeses, caviar, butter, yogurt, fish, beef and lamb fat, cured pork, roasted filberts and peanuts, peanut butter, soybean, mushroom, walnut, rice, corn tortillas, malt and sweet grass oil.

UsesGB 2760-1996 specifies oct-2-enal as a permitted edible flavoring. It is mainly used to formulate flavorings such as chicken and cucumber.

Preparation methods

PreparationBy prolonged heating of a solution of heptanal and formaldehyde in the presence of dimethylamino hydrochloride; by boiling 4,5-diketo-3-penthyltetrahdyrofuran under a nitrogen blanket.