Phenylacetonitrile

  • Identifiers

    CAS number
    140-29-4

    Molecular formula
    C8H7N

    SMILES
    C1=CC=C(C=C1)CC#N
    N

    Retention indicies (RI)

    • DB5: 1136.67
    • Carbowax: 1894.0

  • Odor profile

    floral 66.73%
    sweet 46.13%
    spicy 37.4%
    green 34.9%
    rose 31.7%
    balsamic 29.97%
    cinnamon 28.21%
    honey 28.17%
    hyacinth 28.14%
    geranium 27.85%

    Scent© AI

  • Properties

    XLogP3-AA
    1.6 Well soluble in IAA, DEP, MMB

    Molecular weight
    117.15 g/mol

    Vapor pressure est.

    • 0.063 hPa @ 20°C
    • 0.0975 hPa @ 25°C

    Melting points

    • -10.8 °F (EPA, 1998)
    • -23.8 °C

    Boiling points

    • 451.4 °F at 760 mmHg (EPA, 1998)
    • 233.5 °C
    • 233.00 to 234.00 °C. @ 760.00 mm Hg

    Flash points

    • 215 °F (NTP, 1992)
    • 102 °C
    • 102 °C (closed cup)
    • 235 °F (113 °C) (Open cup)

    Solubilities

    • less than 1 mg/mL at 63 °F (NTP, 1992)
    • Miscible with oxygenated solvents.
    • SOL IN ALL PROP IN ALC, ETHER; SOL IN ACETONE
    • In water, 100 mg/L at 25 °C
    • 0.1 mg/mL at 25 °C

  • Synonyms

    • Phenylacetonitrile
    • Benzeneacetonitrile
    • 2-Phenylacetonitrile
    • BENZYL CYANIDE
    • 140-29-4
    • alpha-Tolunitrile
    • Benzyl nitrile
    • alpha-Cyanotoluene
    • (Cyanomethyl)benzene
    • Phenyl acetyl nitrile
NaN -Infinity

Botanical

Name CAS Botanical Proportion
Genet headspace 1 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 5.2%
False acacia headspace (Black locust) Robinia pseudoacacia L. (False acacia) (Black locust), fam. Leguminosae 2.5%
Genet absolute 1 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.23%
Honeysuckle headspace Lonicera caprifoleum L., fam. Caprifoliaceae 0.1%
Michelia champaca flower absolute Michelia champaca L., fam. Magnoliaceae 1.3%
Osmanthus absolute 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.03%
Hedychium coronarium flower (Japan) Hedychium coronarium Koenig, fam. Zingiberaceae 0.69%
Narcissus poeticus absolute 8023-75-4 Narcissus poeticus L., fam. Amaryllidaceae 0.1%
Mustard, flowers 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 3.0%
Mustard, leaves & stems 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 1.1%
Mustard, root 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.05%
Mustard seed (China) 1 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.97%
Daylily, Headspace Living Flower 2 Hemerocallis, ssp. Satin Glass, fam. Liliaceae 18.42%
Hyacinth, picked flower headspace 1b Hyacinthus orientalis L., fam. Liliaceae 0.02%
Artemisia macrocephala (China) Artemisia macrocephala Jacq. ex Bess., fam. Asteraceae (Compositae) 2.99%
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 2.0%
Hedychium coronarium flower headspace (China) Hedychium coronarium Koenig, fam. Zingiberaceae 0.37%
Aglaia duperreana flower (China) Aglaia duperreana Pierre, fam. Meliaceae 0.2%
Lily-of-the-valley flower headspace Convallaria majalis L., fam. Liliaceae (Convallariaceae) 3.04%
Jasmine polyanthum flower headspace Jasminum polyanthum L., fam. Oleaceae 3.36%
Jasmine azoricum concrete Jasminum azoricum L., fam. Oleaceae 0.7%
Jasmine sambac (France) concrete Jasminum sambac (L.) Aiton, fam. Oleaceae 2.7%
Acacia confusa flower (China) Acacia confusa Merr., fam. Mimosaceae (Leguminosae) 0.11%
Lemon flower headspace (clone ZH) 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 17.6%
Narcissus tazetta (var. chinensis) 8023-75-4 Narcissus tazetta L., var. chinensis, fam. Amaryllidaceae 0.18%
Narcissus tazetta (var. chinensis) headspace 8023-75-4 Narcissus tazetta L., var. chinensis, fam. Amarillidaceae 0.01%
Neroli bigarade (bitter orange flower) Morocco 8016-38-4 Citrus aurantium L., ssp. amara Engl., fam. Rutaceae 0.67%
Bitter orange flower water absolute 2 8030-28-2 Citrus aurantium L., ssp. amara Engl., fam. Rutaceae 2.5%
Bitter orange flower absolute 2 8030-28-2 Citrus aurantium L., ssp. amara Engl., fam. Rutaceae 0.7%
Tulip sylvestre Tulipa sylvestris L., fam. Liliaceae 0.69%
Premna serratifolia flower bud Premna serratifolia L. (P.obtusifolia Br.R., P.taitensis Sch.),Verbenaceae 0.1%
Couroupita guianensis flower (Brazil) Couroupita guainensis Auble., fam. Lecythidaceae 0.6%
Mullilam leaf (India) Zanthoxylum rhetsa D.C. syn. Z. limonella (Dennst.) Alston, fam. Rutaceae 0.01%
Shadberry fruit Amelanchier arborea Nutt., fam. Rosaceae 0.1%
Salvadora persica root Salvadora persica L., fam. Salvadoraceae 0.4%
Parsnip flower, headspace 90082-39-6 Pastinaca sativa L., fam. Apiaceae (Umbelliferae) 0.05%
Geneps fruit (Cuba) Melicocca bijuga L., fam. Sapindaceae 0.1%