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Merck
CN

75012

3-Propylidenephthalide

mixture of isomers, analytical standard

Synonym(s):

3-Propylidene-1(3H)-isobenzofuranone

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About This Item

Empirical Formula (Hill Notation):
C11H10O2
CAS Number:
17369-59-4
Molecular Weight:
174.20
NACRES:
NA.24
PubChem Substance ID:
329766050
UNSPSC Code:
85151701
EC Number:
241-402-8
MDL number:
MFCD00051813

Key Documents

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InChI key

NGSZDVVHIGAMOJ-YHYXMXQVSA-N

InChI

1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3/b10-5-

SMILES string

CC\C=C1/OC(=O)c2ccccc12

grade

analytical standard

assay

≥97.0% (sum of isomers, GC)

shelf life

limited shelf life, expiry date on the label

refractive index

n20/D 1.579-1.590, n20/D 1.586 (lit.)

bp

170 °C/12 mmHg (lit.)

mp

5 °C (lit.)

density

1.122 g/mL at 25 °C (lit.)

application(s)

cleaning products
cosmetics
flavors and fragrances
food and beverages
personal care

format

neat

storage temp.

2-8°C

Quality Level

100

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Related Categories

General description

3-Propylidenephthalide, a substituted alkyldenephthalide, is a flavoring ingredient. It is typically added as a food additive. 3-Propylidenephthalide belongs to chemical group 11, called ‘alicyclic and aromatic lactones′.

Application

3-Propylidenephthalide may be used as an analytical standard for the determination of the analyte in cosmetics and personal care products, tobacco products, and biological samples by various chromatography techniques.

Analysis Note

remarks on GC: main isomer ≥97%

Other Notes

Find a digital Reference Material for this product available on our online platform ChemisTwin® for NMR. You can use this digital equivalent on ChemisTwin® for your sample identity confirmation and compound quantification (with digital external standard). An NMR spectrum of this substance can be viewed and an online comparison against your sample can be performed with a few mouseclicks. Learn more here and start your free trial.

pictograms

Exclamation mark
GHS07

signalword

Warning

hcodes

H302,H317

Hazard Classifications

Acute Tox. 4 Oral - Skin Sens. 1B

Storage Class

10 - Combustible liquids

wgk

WGK 3

flash_point_f

235.4 °F - closed cup

flash_point_c

113 °C - closed cup

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Certificates of Analysis (COA)

Lot/Batch Number
BCCH6630
BCCB2727
BCCB1449
BCBT5526

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Comparative sensitizing potencies of fragrances, preservatives, and hair dyes
Liden C, et al.
Contact Dermatitis, 75(5), 265-275 (2016)
Data integration of non-animal tests for the development of a test battery to predict the skin sensitizing potential and potency of chemicals
Nukada Y, et al.
Toxicology in vitro, 27(2), 609-618 (2013)
Scientific Opinion on the safety and efficacy of alicyclic and aromatic lactones (chemical group 11) when used as flavourings for all animal species
EFSA Panel on Additives and Products or Substances used in Animal Feed (FEEDAP)
EFSA Journal, 10(3), 2622-2622 (2012)
An overview of the effects of tobacco ingredients on smoke chemistry and toxicity
Baker RR, et al.
Food And Chemical Toxicology, 42(2), 53-83 (2004)
Vinyl aromatic compounds. VI. Alkylidenephthalides and related compounds
Mowry DT, et al.
Journal of the American Chemical Society, 71(1), 120-122 (1949)
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